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C10H11N3O6, monoclinic, P21/c (no. 14), a = 7.4928(12) Å, b = 14.860(3) Å, c = 11.0593(18) Å, β = 109.465(5)°, V = 1161.0(4) Å3, Z = 4, Rgt(F) = 0.0439, wRref(F2) = 0.1060, T = 300.0(2) K.

Propane-1,3-diaminium squarate dihydrate, C3H12N22+·C4O42−·2H2O, results from the proton-transfer reaction of propane-1,3-di amine with squaric acid and subsequent crystallization from aqueous medium. The title compound crystallizes in the tetragonal crystal system (space group P4bm) with Z = 2. The squarate dianion belongs to the point group D4h and contains a crystallographic fourfold axis. The propane-1,3-diaminium dication exhibits a C2v-symmetric all-anti conformation and resides on a special position with mm2 site symmetry. The orientation of the propane-1,3-diaminium ions makes the crystal structure polar in the c-axis direction. The solid-state supramolecular structure features a triperiodic network of strong hydrogen bonds of the N—H⋯O and O—H⋯O types. [ABSTRACT FROM AUTHOR]

2-Amino-4-nitroaniline crystallizes in a noncentrosymmetric space group giving it significant potential for second-order nonlinear optical properties (NLO) in the bulk. The theoretically predicted NLO properties at the molecular level are confirmed using various methods like X-ray diffraction, conventional and polarized IR spectroscopy, thermal and elemental analysis.

C10H11N3O6, monoclinic, P21/c (no. 14), a = 7.4928(12) Å, b = 14.860(3) Å, c = 11.0593(18) Å, β = 109.465(5)°, V = 1161.0(4) Å3, Z = 4, Rgt(F) = 0.0439, wRref(F2) = 0.1060, T = 300.0(2) K. [ABSTRACT FROM AUTHOR]

C10H11N3O6, monoclinic, P21/c (no. 14), a = 7.4928(12) Å, b = 14.860(3) Å, c = 11.0593(18) Å, β = 109.465(5)°, V = 1161.0(4) Å3, Z = 4, Rgt(F) = 0.0439, wRref(F2) = 0.1060, T = 300.0(2) K. [ABSTRACT FROM AUTHOR]

The crystal structure and optical and magnetic properties of the newly synthesized 4-cyanopyridinium hydrogensquarate monohydrate are analyzed by using single-crystal X-ray diffraction and other spectroscopic methods. The unusual red color of the compound in the solid state is shown to be due to a strong bathochromic shift of the charge transfer band within the stable layers formed by the (2HSq.2[H.sub.2]O) fragments.

The article analyzes the crystal structure of the organic compound N,N-Diethyl-N'-[(E)-4-pyridylmethylene]benzene-1,4-diamine supported by combined X-ray and density functional theory structure optimization. It determines the presence of neutral molecules of a dipolar Schiff base chromophore in the structure and observes the crystallization of the compound in the noncentrosymmetric space group Pna21. Also observed is the stacking interactions in the crystal structure leading to herring-bone packing motif.

The title compound, C16H9NO4, also known as the 3-benzoylpyridinium betaine of squaric acid, exhibits a dipolar electronic ground-state structure with a positively charged pyridinium fragment and a negatively charged squarate moiety. In the molecule, the two aromatic rings are twisted by 56.03 (2)° relative to one another. The three-dimensional packing of the molecules is stabilized by C—H··O· short contacts. [ABSTRACT FROM AUTHOR]

Cations and anions of the title compound {systematic name: 1-[4-(amino­carbonyl)butyl]guanidinium bis­(hydrogen­squarate)}, C6H17N5O2+·2C4HO4−, are connected into a three-dimensional network by inter­molecular N—H⋯O hydrogen bonds between thel-argininamidium ammonium, amide and guanidinium functions and the hydrogensquarate carbonyl O atoms. The independent hydrogensquarate monoanions are linked into dimers by pairs of O—H⋯O′ hydrogen bonds. [ABSTRACT FROM AUTHOR]

The crystal structure of 1,2,3,4-tetra-hydro-isoquinolin-2-ium (2 S ,3 S )-3-carb-oxy-2,3-di-hydroxy-propano-ate monohydrate, C 9 H 12 N + ·C 4 H 5 O 6 - ·H 2 O, at 115 K shows ortho-rhom-bic symmetry (space group P 2 1 2 1 2 1 ). The hydrogen tartrate anions and solvent water mol-ecules form an intricate diperiodic O-H⋯O hydrogen-bond network parallel to (001). The tetra-hydro-isoquinolinium cations are tethered to the anionic hydrogen-bonded layers through N-H⋯O hydrogen bonds. The crystal packing in the third direction is achieved through van der Waals contacts between the hydro-carbon tails of the tetra-hydro-isoquinolinium cations, resulting in hydro-phobic and hydro-philic regions in the crystal structure., (© Seidel and Kolev 2024.)

In the title compound, C(18)H(22)N(2)O(4), the dihedral angle between the pyrrolyl and quinolinyl fragments is 68.97 (2)°. Two non-classical intra-molecular C-H⋯O hydrogen bonds stabilize the mol-ecular geometry. In the crystal structure, mol-ecules form infinite chains via moderate inter-molecular N-H⋯O(CH(3)) hydrogen bonds.