Information card for entry 2015203

Structure parameters

• Chemical name: 2,4-dinitrobenzaldehyde isonicotinoylhydrazone monohydrate
• Formula: C13 H11 N5 O6
• Calculated formula: C13 H11 N5 O6
• SMILES: O=C(N/N=C/c1c(N(=O)=O)cc(N(=O)=O)cc1)c1ccncc1.O
• Title of publication: Four nitrobenzaldehyde isonicotinoylhydrazones at 120K: four different supramolecular structures in two and three dimensions
• 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: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o683 - o689
• a: 6.7545 ± 0.0002 Å
• b: 13.8578 ± 0.0005 Å
• c: 15.2311 ± 0.0005 Å
• α: 90°
• β: 91.098 ± 0.002°
• γ: 90°
• Cell volume: 1425.41 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes