Information card for entry 7225826

Structure parameters

• Formula: C6 H8 N4 O4
• Calculated formula: C6 H8 N4 O4
• SMILES: O=N(=O)[O-].O=C(NN)c1cc[nH+]cc1
• Title of publication: Supramolecular synthesis and thermochemical investigations of pharmaceutical inorganic isoniazid salts
• Authors of publication: de Melo, Cristiane C.; de Sousa Carvalho, Paulo; Diniz, Luan F.; D'Vries, Richard F.; Ayala, Alejandro P.; Ellena, Javier
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 34
• Pages of publication: 6378
• a: 6.363 ± 0.0013 Å
• b: 15.97 ± 0.006 Å
• c: 8.043 ± 0.002 Å
• α: 90°
• β: 92.151 ± 0.016°
• γ: 90°
• Cell volume: 816.7 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No