Information card for entry 2019971

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)nicotinohydrazide monohydrate
• Formula: C13 H12 Br N3 O3
• Calculated formula: C13 H12 Br N3 O3
• SMILES: c1(ccc(cc1/C=N/NC(=O)c1cnccc1)Br)O.O
• Title of publication: Crystal structure of (E)-N′-(5-bromo-2-hydroxybenzylidene)nicotinohydrazide monohydrate
• Authors of publication: Sravya, S.; Sruthy, S.; Aiswarya, N.; Sithambaresan, M.; Kurup, M. R. Prathapachandra
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 734
• a: 8.1623 ± 0.0007 Å
• b: 12.5953 ± 0.0009 Å
• c: 13.251 ± 0.0008 Å
• α: 90°
• β: 90.226 ± 0.003°
• γ: 90°
• Cell volume: 1362.28 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes