Information card for entry 2014398

Structure parameters

• Chemical name: Pyrrole-2-carbaldehyde isonicotinoylhydrazone monohydrate
• Formula: C11 H12 N4 O2
• Calculated formula: C11 H12 N4 O2
• SMILES: O=C(N/N=C/c1[nH]ccc1)c1ccncc1.O
• Title of publication: Pyrrole-2-carbaldehyde isonicotinoylhydrazone monohydrate redetermined at 120K
• Authors of publication: Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o47 - o49
• a: 6.4224 ± 0.0003 Å
• b: 7.2115 ± 0.0005 Å
• c: 23.6073 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1093.38 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes