Information card for entry 7225825

Structure parameters

• Formula: C6 H8 Br N3 O
• Calculated formula: C6 H8 Br N3 O
• SMILES: [Br-].O=C(c1cc[nH+]cc1)NN
• 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: 6.6307 ± 0.0004 Å
• b: 16.328 ± 0.0013 Å
• c: 7.4836 ± 0.0005 Å
• α: 90°
• β: 92.183 ± 0.007°
• γ: 90°
• Cell volume: 809.63 ± 0.1 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No