Information card for entry 2015763

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 redetermined at 120K: sheets built from O—H···O, O—H···N, N—H···O and C—H···O hydrogen bonds
• Authors of publication: Wardell, Solange M. S. V.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o42 - o44
• a: 13.3271 ± 0.0005 Å
• b: 12.7054 ± 0.0005 Å
• c: 15.7748 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2671.09 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes