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The title compound, C6H15N2O+·C6H2N3O7-·H2O, was synthesized via slow evaporation of an aqueous solution of picric acid with the substituted morpholine base and crystallized with one cation (C6H15N2O)+, one anion (C6H2N3O7)- and a water molecule in the asymmetric unit. The morpholine ring in the cation adopts a chair conformation. The structure is stabilized by C--H...O, O--H...O, O--H...N and N--H...O hydrogen-bonding interactions and π-π stacking. The intermolecular interactions of the synthesized compound were quantified by Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

A new 0D organic--inorganic hybrid material bis[1-(prop-2-en-1-yl)-1Himidazol- 3-ium] hexachloridostannate(IV), (C6H9N2)2[SnCl6], has been prepared and characterized by single-crystal X-ray diffraction, Hirshfeld surface analysis and UV--visible spectroscopy. The structure consists of isolated [SnCl6]2 octahedral anions separated by layers of organic 1-(prop-2-en-1-yl)- 1H-imidazol-3-ium cations. The 1-(prop-2-en-1-yl) fragment in the organic cation exhibits disorder over two sets of atomic sites having occupancies of 0.512 (9) and 0.488 (9). The crystal packing of the title compound is established by intermolecular N/C--H Cl hydrogen bond and п-п stacking interactions. Hirshfeld surface analysis employing three-dimensional molecular surface contours and two-dimensional fingerprint plots has been used to analyse the intermolecular interactions present in the structure. The optical properties of the crystal were studied using UV--visible absorption spectroscopy, showing one intense band at 208 nm, which is attributed to п-п transitions in the cations. [ABSTRACT FROM AUTHOR]

In the title molecular salt, (C5H7N2)2[SnCl6], the cation is protonated at the pyridine N atom and the complete dianion is generated by a crystallographic centre of symmetry. In the crystal, N—HCl hydrogen bonds link the components into a three-dimensional network built up from the stacking of alternate cationic and anionic layers. The nature of the intermolecular interactions has been analysed in terms of the Hirshfeld surfaces of the cations and the anions. The thermal behaviour and the Raman spectrum of the title compound are reported. [ABSTRACT FROM AUTHOR]

Charge-assisted hydrogen bonding plays a significant role in the crystal structures of solvates of ionic com­pounds, especially when the cation or cations are primary ammonium salts. We report the crystal structures of four ammonium salts of molybdenum halide cluster solvates where we observe significant hydrogen bonding between the solvent molecules and cations. The crystal structures of bis(anilinium) octa-μ3-chlorido-hexa­chlorido-octa­hedro-hexa­molybdate N,N-di­­methyl­formamide tetra­solvate, (C6H8N)2[Mo6Cl8Cl6]·4C3H7NO, (I), p-phenyl­enedi­ammonium octa-μ3-chlorido-hexa­chlorido-octa­hedro-hexa­mol­yb­date N,N-di­methyl­formamide hexa­solvate, (C6H10N2)[Mo6Cl8Cl6]·6C3H7NO, (II), N,N′-(1,4-phenyl­ene)bis­(propan-2-iminium) octa-μ3-chlorido-hexa­chlo­rido-octa­hedro-hexa­molybdate acetone tris­olvate, (C12H18N2)[Mo6Cl8Cl6]·3C3H6O, (III), and 1,1′-dimethyl-4,4′-bipyridinium octa-μ3-chlo­rido-hexa­chlorido-octa­hedro-hexa­molybdate N,N-di­methyl­formamide tetra­solvate, (C12H14N2)[Mo6Cl8Cl6]·4C3H7NO, (IV), are reported and described. In (I), the anilinium cations and N,N-di­methyl­formamide (DMF) solvent mol­ecules form a cyclic R4²(8) hydrogen-bonded motif centered on a crystallographic inversion center with an additional DMF mol­ecule forming a D(2) inter­action. The p-phenyl­enedi­ammonium cation in (II) forms three D(2) inter­actions between the three N—H bonds and three independent N,N-di­methyl­formamide mol­ecules. The dication in (III) is a protonated Schiff base solvated by acetone mol­ecules. Compound (IV) contains a methyl viologen dication with N,N-di­methyl­formamide mol­ecules forming close contacts with both aromatic and methyl H atoms. [ABSTRACT FROM AUTHOR]

In the title compound, C18H12O3S2, synthesized by the Claisen-Schmidt condensation method, the essentially planar chalcone unit adopts an s-cis configuration with respect to the carbonyl group within the ethyl­enic bridge. In the crystal, weak C--H...π inter­actions connect the mol­ecules into zigzag chains along the b-axis direction. The mol­ecular structure was optimized geometrically using Density Functional Theory (DFT) calculations at the B3LYP/6-311 G++(d,p) basis set level and compared with the experimental values. Mol­ecular orbital calculations providing electron-density plots of HOMO and LUMO mol­ecular orbitals and mol­ecular electrostatic potentials (MEP) were also computed both with the DFT/B3LYP/6-311 G++(d,p) basis set. The experimental energy gap is 3.18 eV, whereas the theoretical HOMO-LUMO energy gap value is 2.73 eV. Hirshfeld surface analysis was used to further investigate the weak inter­actions present. [ABSTRACT FROM AUTHOR]

In the title mol­ecular salt, (C5H8N3)2[CoCl4], the cations are protonated at their pyridine N atoms and the anion is an almost regular tetra­hedron. The crystal structure consists of alternating inorganic layers, built from tetra­chlorido­cobaltate anions, and organic layers formed by protonated cations of 2,6-di­amino­pyridinium. The crystal packing is governed by C/N—HCl hydrogen-bonding inter­actions between the organic and the inorganic ions and ClCl inter­actions. Moreover, the cations show a π–π stacking inter­action [inter­centroid distance = 3.763 (2) Å]. The prevalence of these inter­actions is illustrated by an analysis of the three-dimensional Hirshfeld surface and by two-dimensional fingerprint plots. [ABSTRACT FROM AUTHOR]