Information card for entry 2242177

Structure parameters

• Common name: <i>N</i>'-[1-(5-Bromo-2-hydroxyphenyl)ethylidene]isonicotinohydrazide monohydrate
• Chemical name: <i>N</i>'-[(1<i>E</i>)-1-(5-Bromo-2-hydroxyphenyl)ethylidene]pyridine-4-carbohydrazide monohydrate
• Formula: C14 H14 Br N3 O3
• Calculated formula: C14 H14 Br N3 O3
• SMILES: Brc1ccc(O)c(C(=N\NC(=O)c2ccncc2)\C)c1.O
• Title of publication: <i>N</i>'-[1-(5-Bromo-2-hydroxyphenyl)ethylidene]isonicotinohydrazide monohydrate: crystal structure and Hirshfeld surface analysis
• Authors of publication: Lee, See Mun; Halcovitch, Nathan R.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 630 - 636
• a: 7.1123 ± 0.0002 Å
• b: 7.7841 ± 0.0002 Å
• c: 13.3011 ± 0.0005 Å
• α: 87.604 ± 0.003°
• β: 84.299 ± 0.003°
• γ: 72.447 ± 0.003°
• Cell volume: 698.57 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes