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In the title 1:1 co-crystal, [Cu(C24H24N8O6)]·C11H11N3O4, each of the crystal components forms undulating layers which stack alternately along the b-axis direction. Molecules of the CuII complex are connected via C—H...O hydrogen bonds involving the nitro and keto oxygen atoms, thus forming supramolecular networks. Molecules of the arylhydrazone component are linked by C—H...O interactions into zigzag strands showing no interstrand association.

The diphenylethyne unit of the title molecule, C24H24N2O6, deviates slightly from planarity. The l-alanine moieties adopt distorted helical conformations of opposite winding direction. Infinite ribbons of N—H...O=C-connected molecules represent the basic supramolecular entities of the crystal structure. These aggregates are linked by C—H...O hydrogen bonds involving the oxygen atoms of the methyl carboxylate units. The crystal studied was refined as an inversion twin.

In dimethyl 5-iodoisophthalate, C10H9IO4, (I), the planes through the methyl carboxylate moieties are tilted with respect to the benzene ring, whereas the molecular framework of dimethyl 5-ethynylisophthalate, C12H10O4, (II), is perfectly planar. The crystal structure of (I) is stabilized by a three-dimensional supramolecular network comprising C—H...O=C hydrogen bonds, as well as I...O=C interactions. In the crystal of (II), the molecules are connected via C—Hethynyl...O=C hydrogen bonds to infinite strands. Moreover, π–π arene stacking interactions connect the molecular chains into two-dimensional supramolecular aggregates.

In the title compounds, C10H8O2, (I), and C13H14O3, (II), the 2-acetyl-4-ethynylphenol unit displays a planar geometry, which is stabilized by an intramolecular O—H...O hydrogen bond. The crystal structure of (I) is constructed of infinite strands, along [101], of C—H...O=C hydrogen-bonded molecules, which in turn are linked by C—H...π interactions. In the crystal of (II), which crystallized with three independent molecules per asymmetric unit, the non-polar parts of the molecules form hydrophobic layered domains, parallel to (10-1), which are separated by the polar groups. While the 2-acetylphenol part of the molecules are involved in O—H...O=C hydrogen bonding, the ternary OH groups creates a cyclic pattern of O—H...O hydrogen bonds.

In the title solvate, C44H26Cl4O2·3C6H15N, the asymmetric part of the unit cell comprises two halves of the diol molecules, 2,2′′-bis(2,7-dichloro-9-hydroxy-9H-fluoren-9-yl)-1,1′:4′,1′′-terphenyl, and three molecules of triethylamine, i. e. the diol molecules are located on crystallographic symmetry centres. Two of the solvent molecules are disordered over two positions [occupancy ratios of 0.567 (3):0.433 (3) and 0.503 (3):0.497 (3)]. In the diol molecules, the outer rings of the 1,1′:4′,1′′-terphenyl elements are twisted with reference to their central arene ring and the mean planes of the fluorenyl moieties are inclined with respect to the terphenyl ring to which they are connected, the latter making dihedral angles of 82.05 (8) and 82.28 (8)°. The presence of two 9-fluoren-9-ol units attached at positions 2 and 2′′ of the terphenyl moiety induces a `folded' geometry which is stabilized by intramolecular C—H...O hydrogen bonds and π–π stacking interactions, the latter formed between the fluorenyl units and the central ring of the terphenyl unit [centroid–centroid distances = 3.559 (1) and 3.562 (1) Å]. The crystal is composed of 1:2 complex units, in which the solvent molecules are associated with the diol molecules via O—H...N hydrogen bonds, while the remaining solvent molecule is linked to the host by a C—H...N hydrogen bond. The given pattern of intermolecular interactions results in formation of chain structures extending along [010].

The crystal structure of the title compound, C9H6OS2, represents a new polymorph. The crystal structure was solved in the orthorhombic space group Pbcn with one half of the molecule in the asymmetric unit. The thiophene rings are perfectly planar and twisted with respect to each other, showing the molecule to be in an S,O-trans/S,O-trans conformation. In the crystal, C—H...O hydrogen bonds connect the molecules into layers extending parallel to the ab plane. The crystal structure also features π–π interactions.

The title compound, C11H11N3O4, crystallizes with three independent but conformationally similar molecules in the asymmetric unit. The plane through the pentane-2,4-dione moiety of the molecule is inclined at angles of 10.1 (1), 10.6 (1) and 17.4 (1)° with regard to the respective arene ring. In the crystal, the molecules are connected via Carene—H...Onitro and Carene—H...O=C interactions into supramolecular sheets. Molecules of consecutive sheets are linked by Cmethyl—H...O bonds.

In the title compound, C17H16O, the phenyl rings are twisted relative to each other at an angle of 85.9 (1)°. The crystal structure features weak C—H...π interactions, which connect the molecules into a three-dimensional supramolecular network.

The crystal structure of the title compound, C28H20Br2O, was solved in the orthorhombic space group P212121 with one molecule in the asymmetric unit. The phenyl rings are nearly planar and inclined at angles of 67.7 (1), 68.8 (1), 79.3 (1) and 62.3 (1)° to the plane of the 2,5-dihydrofuran ring. The crystal structure features C—H...π and Br...Br interactions, which connect the molecules to a three-dimensional supramolecular network.

In the title compound, C14H12Br4N2, the molecule lies across an inversion center and hence the benzene rings are strictly coplanar. In the crystal, molecules are linked by N—H...N and weak N—H...Br hydrogen bonds, forming a two-dimensional network parallel to (101). In addition, type II Br...Br interactions [3.625 (4) Å] complete a three-dimensional supramolecular network.

In the title compound, C18H12O6, the alkyne bonds are distorted, featuring bond angles around the C—C[triple-bond]C—C group of 173.6 (1)/179.0 (1), 178.1 (1)/178.4 (1) and 174.9 (1)/175.9 (1)°, and the ester groups make angles of 3.5 (1), 13.8 (1) and 14.5 (1)° with the central benzene ring. In the crystal, molecules are connected in layers parallel to (131) by weak C—H...O hydrogen bonds, giving rise to a system of hydrogen-bonded ring motifs with graph sets R22(14) and R44(22). The layers are linked by C—H...O and C—H...π contacts.

In the title compound, C30H20O2S2, the dihedral angles between the central azulene ring system (r.m.s. deviation = 0.039 Å) and the pendant benzene rings are 28.96 (7) and 55.15 (7)°. The dihedral angles between the benzene rings and their attached acetylsulfanyl groups are 59.60 (10) and 84.79 (10)°. The expected π–π stacking interactions are not observed in the crystal structure; instead, the packing features C—H...O hydrogen bonds, which link the molecules into C(12) [010] chains, which are supported by weak C—H...π contacts.

The title compound, C20H19IS, features a 1,3-disubstituted azulene involving an ethynylene elongated 4-(tert-butylsulfanyl)phenyl sidearm and an iodine atom as the substituents. The azulene ring system is almost planar (r.m.s. deviation = 0.012 Å) and subtends a dihedral angle of 35.7 (1)° with the benzene ring. As a result of the inherent dipole character of the azulene core, a supramolecular π–π dimer [separation between the centroids of the five- and seven-membered rings = 3.7632 (10) Å] with antiparallel orientated molecules can be observed in the crystal. The packing is consolidated by an unusual I...π(acetylene) contact [I...Cg = 3.34 Å, C—I...Cg = 173.3°], and a very weak C—H...π interaction is also found in the structure, with the azulene five-membered ring as the acceptor.

The title compound, C13H4BrF4N, synthesized from 1,4′-bromoiodobenzene and 4-bromo-2,3,5,6-tetrafluorobenzonitrile in a coupling reaction was found to crystallize in the orthorhombic space group P212121. The two phenyl rings are rotated with respect to each other by 40.6 (6)°. The molecules interact via aryl–perfluoroaryl stacking [3.796 (2) and 3.773 (2) Å], resulting in intermolecular chains along the a-axis direction. C—H...F contacts of about 2.45 Å connect these chains. In contrast to the structure of the parent compound 4′-bromobiphenyl-4-carbonitrile, CN...Br contacts that could have given rise to a linear arrangement of the biphenyl molecules desirable for non-linear optical (NLO) materials are not observed in the packing. Instead, several Br...F [3.2405 (17) and 3.2777 (18) Å] and F...F [2.894 (2) Å] contacts of side-on type II form an intermolecular network of zigzag chains. The crystal studied was refined as an inversion twin.

The title compound, C22H19NO4S, has an almost planar geometry supported by intramolecular N—H...O and C—H...O hydrogen bonds. The thiophene ring is inclined to the azulene ring by 4.85 (16)°, while the ethoxycarbonyl groups are inclined to the azulene ring by 7.0 (2) and 5.7 (2)°. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with an R22(12) ring motif. The dimers are linked via C—H...π interactions, forming sheets parallel to (10-1).

An improved crystal structure of the title compound, C6H6N2O3, is reported. The structure, previously solved [Li et al. (1987). Jiegou Huaxue (Chin. J. Struct. Chem.), 6, 20–24] in the orthorhombic space group Pca21 and refined to R = 0.067, has been solved in the orthorhombic space group Pbcm with data of enhanced quality, giving an improved structure (R = 0.0485). The molecule adopts a planar conformation with all atoms lying on a mirror plane. The crystal structure is composed of molecular sheets extending parallel to the ab plane and connected via C—H...O contacts involving ring H atoms and O atoms of the N-oxide and nitro groups, while van der Waals forces consolidate the stacking of the layers.

In the title compound, C18H14NO3+·Cl−·CH3CH2OH, the dihedral angle formed by the mean planes of the quinolinium and benzene rings is 3.4 (1)°, while the carboxy substituent is tilted at an angle of 4.8 (1)° with respect to the benzene ring. There is a short N—H...O contact in the cation. In the crystal, due to the planar molecular geometry, two-dimensional aggregates are formed parallel to (221) via C—H...O, C—H...Cl, O—H...Cl and N—H...Cl hydrogen bonds. Interlayer association is accomplished by O—Hethanol...Cl and O—H...Oethanol hydrogen bonds and π–π stacking interactions [centroid–centroid distances vary from 3.6477 (12) to 3.8381 (11) Å]. A supramolecular three-dimensional architecture results from a stacked arrangement of layers comprising the ionic and hydrogen-bonded components.

The asymmetric unit of the title compound, C8H3BrN2, consists of two molecules. The crystal structure features undulating molecular sheets with the molecules linked by C—H...N hydrogen bonds with one N atom acting as a bifurcated acceptor. N...Br interactions also occur [N...Br = 2.991 (3) and 3.099 (3) Å]. Interlayer association is accomplished by offset face-to-face arene interactions [centroid–centroid distance = 3.768 (4) Å].

In the title compound, C17H12N2O3, the mean planes of the benzene ring and the quinoline moiety are inclined to one another by 11.0 (1)°. The nitro substituent is twisted at an angle of 7.9 (2)° with respect to the attached benzene ring. Intramolecular O—H...N and C—H...N hydrogen bonds occur. The crystal is constructed of molecular stacks without involvement of π-stacking interactions, but showing interstack association via O—H...O and C—H...O hydrogen bonding. Thus, the supramolecular architecture of the crystal results from stacked molecules stabilized by hydrogen bonding between the stacks.

The asymmetric unit of the title compound, C44H30O2, contains two independent molecules in which the terminal rings of the terphenyl element are inclined at angles of 36.3 (1) and 22.5 (1)° with respect to the central ring and the dihedral angles between the fluorenyl units are 72.3 (1) and 62.8 (1)°. In the crystal, pairs of O—H...O hydrogen bonds link the molecules into inversion dimers. The hydroxy H atoms not involved in these hydrogen bonds form O—H...π interactions in which the central terphenyl rings act as acceptors. Weak C—H...O contacts and π–π [centroid–centroid distance = 4.088 (2) Å] stacking interactions also occur. Taking into account directed non-covalent bonding between the molecules, the crystal is constructed of supramolecular strands extending along the a-axis direction.

In the title compound, C15H11N, the mean planes of the aromatic moieties are inclined to one another by 72.9 (1)°. The crystal is stabilized by π–π stacking interactions between the pyridine rings of inversion-related molecules, with a centroid–centroid distance of 3.772 (2) Å. In addition, C—H...π contacts involving an α-C—H group of the pyridine ring and the nonsubstituted ring of the naphthalene unit are observed, giving rise to a herringbone-type supramolecular architecture of the naphthalene moiety being contained in the molecule.

In the title compound, C18H10O8·4C2H6OS, the mid-point of the triple bond of the main molecule is located on a special position, i.e. about an inversion center. The carboxyl groups are twisted slightly out of the planes of the aromatic rings to which they are attached, making dihedral angles of 24.89 (1) and 7.40 (2)°. The cystal packing features strong O—H...O hydrogen bonds, weaker C—H...O interactions and O...S contacts [3.0981 (11) Å] and displays channel-like voids extending along the a-axis direction which contain the dimethyl sulfoxide solvent molecules.

The asymmetric unit of the title compound, 2C18H12O4·C2H6OS·2H2O, consists of four crystallographically independent molecules of 5-(naphthalen-1-yl)isophthalic acid, two dimethyl sulfoxide and four water molecules. The dihedral angles formed by the the planes of the aromatic fragments of the organic molecules range from 57.4 (1) to 59.1 (1)°. In the crystal, multiple O—H...O hydrogen bonds link the water molecules with the carbonyl and sulfoxide groups, giving rise to double ribbons along the b-axis direction.

An improved crystal structure of the title compound, C14H12O8S4, is reported. The structure, previously solved using the heavy-atom method (R = 7.1%), has now been solved using direct methods. Due to the improved quality of the data set an R value of 2.06% could be achieved. In the crystal, C—H...S and C—H...O contacts link the molecules.

The asymmetric unit of the title structure, C8H7NO4·2C3H7NO, contains one 2-aminoterephthalic acid and two N,N-dimethylformamide molecules. Strong O—H...O hydrogen bonds between the acidic carboxy H atoms of 2-aminoterephthalic acid and the O atoms of both solvent molecules form linear 1:2 complex units. One H atom of the amine group is involved in intramolecular N—H...O hydrogen bonding, whereas the second one takes part in an intermolecular N—H...O connection. Furthermore, the crystal is stabilized by weak C—H...O hydrogen bonds.

The asymmetric unit of the title compound, C24H26S2, consits of one half-molecule, which is located on a center of inversion. The two benzene rings are exactly coplanar while the tert-butyl group is oriented nearly perpendicular to the ring plane [C—S—C—C = −81.14 (11)°].

In the title compound, C14H8Br2N2O2, the molecular structure features intramolecular N—H...O [2.639 (2) Å and 130°] and N—H...Br [3.053 (2) Å and 114°] hydrogen bonding. Due to inversion symmetry, the asymmetric part of the unit cell consits of one half-molecule. In the crystal, inversion dimers linked by pairs of N—H...O [2.955 (2) Å and 135°] hydrogen bonds occur. The structure also features C=O...π [3.228 (2) Å] and Br...Br [3.569 (1) Å] contacts.

In the main molecule of the title compound, C13H11N2O3+·ClO4−, the two aromatic rings are twisted by 56.19 (3)° relative to each other and the nitro group is not coplanar with the benzene ring [36.43 (4)°]. The crystal packing is dominated by infinite aromatic stacks in the a-axis direction. These are formed by the benzene units of the molecule featuring an alternating arrangement, which explains the two different distances of 3.3860 (4) and 3.4907 (4) Å for the aromatic units (these are the perpendicular distances of the centroid of one aromatic ring on the mean plane of the other other aromatic ring). Adjacent stacks are connected by π–π stacking between two pyridinium units [3.5949 (4) Å] and weak C—H...O interactions. The perchlorate anions are accomodated in the lattice voids connected to the cation via weak C—H...O contacts between the O atoms of the anion and various aromatic as well as methyl H atoms.

The crystal structure of the title compound, C10H10O3, is characterized by classical intramolecular hydrogen bonding. The hydroxy group is disordered over two positions (77 and 23%). The crystal structure is stabilized via π–π [3.5986 (1) Å] and weak nonclassical C—H...O interactions [3.2797 (15) Å].

In the title compound, C6BrF4NO2, the nitro group is twisted by 41.7 (3)° with reference to the arene ring mean plane. The main interactions stabilizing the crystal structure include O...Br contacts [3.150 (2) and 3.201 (2) Å], while F...F interactions are minor [2.863 (3)–2.908 (3) Å].

In the title compound, C6H10N6S22+·2Cl−·CH3OH, the pyridazine ring is almost planar, the greatest deviation from the mean plane being 0.025 (2) Å for one of the ring N atoms. The two thiouronium substituents are tilted out of this plane by 60.87 (6) and 57.94 (7)°. The thiouronium cations and the chloride anions are linked by strong N—H...Cl hydrogen bonds. The methanol solvent molecule interacts with both the chloride ion (through an O—H...Cl hydrogen bond) and the cation (through an N—H...O hydrogen bond), resulting in a three-dimensional supramolecular arrangement.

There are two molecules in the asymmetric unit of the title compound, C14H6F6O2, in which the azulene systems possess an almost planar geometry with maximum deviations of 0.0438 (15) and 0.0396 (14) Å. Besides intra- and intermolecular C—H...O and C—H...F interactions, the structure displays three F...F contacts [2.793 (2), 2.8820 (17) and 2.9181 (16) Å]. Furthermore, a characteristic azulene π-stacking is observed with an alternating sequence of electron-rich five-membered rings and electron-deficient seven-membered rings [centroid–centroid distances = 3.5413 (12), 3.6847 (12), 3.5790 (12) and 3.7718 (12) Å].

In the title compound, C10H7Br2NO, the molecule possesses a planar geometry with an r.m.s deviation of 0.0383 Å for all non-H atoms. The crystal structure displays O—H...N and C—H...O hydrogen bonding, as well as Br...Br contacts [3.6284 (4) Å].

In the title compound, C15H2F10O, the two perfluorinated arene rings are tilted at an angle of 66.08 (5)° with respect to each other. The olefinic double bond adopts an E configuration and the single bond between the olefinic and carbonyl double bonds has an s-trans conformation. The carbonyl group is not in a coplanar alignment with respect to the neighbouring arene ring (0.963 Å from aryl plane) while being coplanar with regard to the olefinic double bond (0.0805 Å from olefinic bond). The crystal packing does not feature significant hydrogen-bond-type or stacking interactions.

The title compound, C38H26O2·C6H7N, crystallized as a host–guest complex from a solvent mixture of 4-methylpyridine and acetone. The dihedral angle between the rings in the biphenyl unit is 87.06 (3)°. The methylpyridine guest molecules are linked to the host molecules via O—H... N hydrogen bonds, forming discrete pairs. The other OH group of the host forms an intramolecular O—H...O hydrogen bond.

The molecular structure of the title compound, C12H14O2, features a nearly coplanar arrangement including the aromatic ring, the C[triple-bond]C—C group and the ether O atom. The maximum deviation from the least-squares plane of these ten atoms is 0.0787 (8) Å for the ether O atom. In the crystal, molecules are connected via O—H...O hydrogen bonds (involving the hydroxy O atom both as hydrogen-bond donor and acceptor) and weaker (aryl)C—H...π(aryl) contacts, leading to the formation of strands running parallel to the b axis. Further stabilization results from weaker (methyl)C—H...π(acetylene) interactions between different strands.

The asymmetric unit of the title complex, [Co(DMF)6](ClO4)2 (DMF = N,N-dimethylformamide, C3H7NO), consists of two half complex cations with the Co2+ metal ions located on centers of inversion and two perchlorate anions. In the crystal packing, each Co2+ ion is coordinated by six molecules of DMF in a slightly distorted octahedral geometry. The crystal structure is mainly stabilized by coordinative, ionic and C—H...O hydrogen-bonding interactions.

The asymmetric unit of the title compound, C17H12O, contains two molecules, in which the fused aromatic ring systems are almost planar [maximum deviations = 0.0529 (9) and 0.0256 (9) Å]. In the crystal, aromatic π–π stacking interactions (perpendicular distance of centroids of about 3.4 Å) and strong O—H...O hydrogen bonds result in a helical arrangement of pyrenyl dimers.

In the title compound, C19H14N4, which was crystallized from dimethyl sulfoxide, the arene and heterocyclic rings of the lophine analogue framework differ only slightly from coplanarity (dihedral angles range from 8.8 to 20.2°), and intramolecular N—H...N and C—H...N interactions help to establish the conformation. The crystal packing features a number of weak C—H...N, N—H...N hydrogen-bond type contacts, and C—H...π interactions, leading to the formation of a herringbone structure.

In the title compound, C23H8F10O2, the three arene rings are twisted one with respect to the other: the two perfluorinated arene rings are tilted to each other by an angle of 60.39 (7)°. They are inclined to the non-fluorinated phenyl unit by 38.85 (7) and 78.74 (7)°. The olefinic double bond adopts an E configuration. The carbonyl groups are not in a coplanar alignment with reference to the neighbouring arene rings. The crystal packing features a number of weak C—H...F interactions, which leads to the formation of a three-dimensional network.

In the title compound, C55H69BrO4, the calixarene molecule displays a `partial cone' conformation bearing the lateral substituent in a sterically favorable equatorial arrangement between two syn-orientated arene units. The crystal packing is stabilized by weak C—H...π contacts, involving one tert-butyl group, and π–stacking interactions of the lateral bromobenzene units [centroid–centroid distance = 3.706 (1) Å].

In the title co-crystal, C22H14O4·CH4N2O, the 1,1′-binaphthyl-2,2′-dicarboxylic acid (BNDA) and urea molecules are connected via a system of hydrogen bonds into a chiral two-dimensional polymeric structure parallel to the (001) plane. As the crystal is centrosymmetric, it consists of alternately stacked BNDA–urea layers of opposite chirality. The urea H atoms trans to the C=O group are bonded in a chelating mode [R12(6)] to the carbonyl O atom from one of the carboxylic acid groups which, in turn, acts as the donor of an O—H...O hydrogen bond to another urea molecule. The [010] chains thus formed are further connected via an R22(8) hydrogen-bond motif formed between urea and the second carboxylic acid group of BNDA.

In the title compound (systematic name: 17-formyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-15,17,19-triene), C15H20O6, the 15-crown-5 ring adopts a twisted conformation. The formyl group is coplanar with the benzene ring. The crystal packing is stabilized by C—H...O interactions involving the C=O group and ether O atoms as acceptors and methylene CH groups as donors.

In the title host–guest compound, C38H26O2·C4H8O2, the ethyl acetate molecule (guest), which adopts a fully extended conformation, and the biphenyl derivative (host) are connected via O—H...O hydrogen bonds [H...O = 1.90 (3) Å] into discrete assemblies. The hydrocarbon skeleton of the host molecule deviates only slightly from C2 symmetry. The OH groups of the host are involved in intramolecular O—H...O hydrogen bonding [H...O = 1.83 (3) Å].

The molecule of the title compound, C24H36N2O2S, displays a U-shaped conformation. The prominent intermolecular interactions are N—H...O hydrogen bonds, resulting in the formation of dimers. Additional C—H...π contacts involving one of the methylene groups of the macrocycle and the naphthalene rings of a neighbouring molecule stabilize the packing structure. In the crystal structure, the cyclododecyl ring is disordered over two positions; the site occupancy factors are ca 0.86 and 0.14.

In the crystal structure of the title compound, C12H12N2, the molecule is twisted around the central C—C bond, with a dihedral angle of 8.32 (5)° between the mean planes of the pyridyl rings. The crystal structure is stabilized by arene stacking interactions, with a distance of 3.81 (1) Å between the ring centroids.

In the title compound, C17H14O2, the COO group and the anthracene fragment form a dihedral angle of 76.00 (19)°. The torsion angle around the O—Csp3 bond of the ester group is 108.52 (18)°. The crystal structure is stabilized by C—H...O interactions and edge-to-face arene interactions with C—H...(ring centroid) distances in the range 2.75–2.84 Å.

In the title compound, C48H64O4·0.5CH2Cl2, both crystallographically independent calixarene molecules display a partial cone conformation. Their crystal packing is stabilized by C—H...π contacts involving the methoxy groups. The solvent molecule is located interstitially between two calixarene units with C—H...Cl contacts to methoxy and tert-butyl groups. One tert-butyl residue of each calixarene molecule is disordered over two positions (occupancies 0.60/0.40 and 0.63/0.37), resulting in bond distances that deviate from ideal values. The tetramer calixarene molecules present models with approximate non-crystallographic Cs symmetry.