Search

C7H12NO4P, orthorhombic, Pbca (no. 61), a = 7.790(3) Å, b = 24.645(4) Å, c = 9.867(2) Å, V = 1894.3 Å3, Z = 8, Rgt(F) = 0.048, wRref(F) = 0.053, T = 296 K.

Abstract: Crystals of a new hybrid compound C8H12N+, HSO4 −·H2O were synthesized in aqueous solution and characterized by X-ray diffraction and IR absorption spectroscopy. This compound crystallizes in the orthorhombic non-centrosymmetrical space group P212121 and an unit cell with a =5.74(2)Å, b =9.17(2)Å, c =21.34(4)Å, V =1124(6)Å3, and Z =4. Its crystal structure is a packing of alternated inorganic and organic layers parallel to (a,b) planes. The different components are connected by a bi-dimensional network of strong OO and NO hydrogen bonds. Then, in order to detect phase transitions and watch changes in the conductivity behaviour, investigations by DTA–TG and differential scanning calorimetry (DSC) and electrical conductivity measurements were carried out. [Copyright &y& Elsevier]

Chemical preparation and characterization by X-ray diffraction, IR, and NMR spectroscopies and thermal analysis of a new o-ethylphenylammonium triphosphate [2-C2H5C6H4NH3]3H2P3O10 are reported. This compound crystallizes in a monoclinic unit cell P21/n with the parameters: a=17.670(1)Å, b=8.558(8)Å, c=20.100(2) Å, β=100.39(6)°, Z=4, and V=2990(4) Å3. Crystal structure has been solved and refined to R=0.041 using 6857 independent reflections. In this atomic arrangement, layers built by H2P3O103- groups are developed along (1 0 -1) direction. Between these layers are located the o-ethylphenylammonium entities which form hydrogen bonds with some external oxygen atoms of phosphoric groups. [Copyright &y& Elsevier]

Here we present the magnetic properties of two cobalt complexes formulated as: [Co(SCN) 2 (L) 2 ] (1) and (H 2 L) 2 [Co(SCN) 4 ]·H 2 O (2) (L = 1-(2-pyrimidyl)piperazine). The two compounds contain isolated tetrahedral Co II complexes with important intermolecular interactions that lead to the presence of a canted antiferromagnetic order below 11.5 and 10.0 K, with coercive fields at 2 K of 38 and 68 mT, respectively. Theoretical calculations have been used to explain this behaviour. Hirshfeld surface analysis shows the presence of strong intermolecular interactions in both compounds. The crystal geometries were used for geometry optimization using the DFT method. From the topological properties, electrostatic potential maps and molecular orbital analysis, information about the noncovalent interaction and chemical reactivity was obtained., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

The cobalt (II) complexes have been synthesized from the reaction of the cationic entities (3,4-dimethylaniline (1) and histamine (2)) with metallic salt CoCl 2 ⋅6H 2 O and thiocyanate ion (SCN - ) as a ligand in H 2 O/ethanolic solution and processing by the evaporation crystal growth method at room temperature to get crystals. The synthesized complex has been fully characterized by single-crystal X-ray diffraction. UV-Visible, FTIR spectroscopy, TGA analysis, and DFT circulations were also performed. The crystal structural analysis reveals that the solid (1) {[Co(SCN) 4 ] (C 8 H 12 N) 3 }·Cl crystallizes in the monoclinic system with the space group P2 1 /n and the solid (2) {[Co(SCN) 4 ](C 5 H 11 N 3 ) 2 }·2Cl crystallizes in the monoclinic space group P2 1 /m. Metal cations are joined into corrugated chains parallel to the b-axis direction in (1) and (2) by four thiocyanate anions. The crystal structures of (1) and (2) were calculated using XRPD data, indicating that they are closely connected to the DRX mono-crystal results. Different interactions pack the system into a ring formed by N-H⋯Cl and N-H⋯S hydrogen bonds. C-H⋯π and the π⋯π stacking of anilinuim ring for (1) and N-H⋯S intermolecular interactions for (1) and (2) increase the crystals' robustness. Hirshfeld surface analysis cum 2D fingerprint plots visualize the main intermolecular interactions with their contributions in the solid-state phase. The molecular geometries of both complexes obtained from the crystal structure were used for quantum chemical calculation. Here, frontier orbital analysis and electrostatic potential illustrate the chemical reactivities of metal-organic complexes. QTAIM and NCI analysis reveal the strength of interactions at the electronic level., (© 2022. The Author(s).)

The photophysical properties of a new series of fluorenyl porphyrins bearing water-solubilising oligoethyleneglycol chains are described. These biocompatible compounds present very good two-photon absorption and singlet oxygen generation properties, while retaining some fluorescence in water. After testing in vitro on breast cancer cells, some of them were shown to be efficient non-toxic two-photon photosensitisers allowing for fluorescence imaging, thus demonstrating their theranostic potential.

In the title hydrated mol-ecular salt, C(6)H(7)ClN(+)·C(2)HO(4) (-)·0.5H(2)O, the water O atom lies on a crystallographic twofold axis. In the crystal, the anions are linked by O-H⋯O hydrogen bonds, forming chains propagating along the b axis. These chains are inter-connected through O-H⋯O hydrogen bonds from the water mol-ecules and N-H⋯O hydrogen bonds from the cations, building layers parallel to the ab plane.

In the title salt, C(8)H(12)N(+)·NO(3) (-), all non-H atoms of the cation lie on mirror planes. The nitrate counteranion has m symmetry and acts as a hydrogen-bond acceptor of N-H⋯O hydrogen bonds, connecting the cations and anions into layers running parallel to the ab plane.

In the title compound, (C(8)H(12)N)(2)[ZnCl(4)], the Zn(2+) ion adopts a distorted tetra-hedral coordination geometry. In the crystal, the cations and anions are linked by N-H⋯Cl hydrogen bonds, leading to ribbons propagating parallel to the a axis.

In the title compound, C(8)H(12)N(+)·Cl(-)·H(2)O, the crystal packing is influenced by O-H⋯Cl, N-H⋯Cl and N-H⋯O hydrogen bonds, resulting in a two-dimensional network propagating parallel to (001).