Information card for entry 2102981

Structure parameters

• Chemical name: N-isonicotinoyl 4-bromobenzaldehydehydrazone
• Formula: C13 H12 Br N3 O2
• Calculated formula: C13 H12 Br N3 O2
• SMILES: n1ccc(cc1)C(=O)N/N=C/c1ccc(Br)cc1.O
• Title of publication: Supramolecular structures in <i>N</i>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers
• 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 B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: 879 - 895
• a: 14.257 ± 0.0003 Å
• b: 14.6299 ± 0.0004 Å
• c: 14.1669 ± 0.0004 Å
• α: 90°
• β: 119.152 ± 0.002°
• γ: 90°
• Cell volume: 2580.61 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No