Information card for entry 2208212

Structure parameters

• Chemical name: 3-Nitrobenzaldehyde isonicotinoylhydrazone monohydrate
• Formula: C13 H12 N4 O4
• Calculated formula: C13 H12 N4 O4
• SMILES: O=C(N\N=C\c1cc(N(=O)=O)ccc1)c1ccncc1.O
• Title of publication: 3-Nitrobenzaldehyde isonicotinoylhydrazone monohydrate
• Authors of publication: Guo, Min-Jie; Sun, Jia-Cui; Jing, Zuo-Liang; Yu, Ming; Chen, Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o820 - o821
• a: 13.374 ± 0.005 Å
• b: 13.04 ± 0.005 Å
• c: 15.742 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2745.4 ± 1.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes