Information card for entry 1547812

Structure parameters

• Common name: (E)-N'-(3,5-dibromo-2-hydroxybenzylidene)isonicotinohydrazide
• Chemical name: (E)-N'-(3,5-dibromo-2-hydroxybenzylidene)isonicotinohydrazide
• Formula: C13 H9 Br2 N3 O2
• Calculated formula: C13 H9 Br2 N3 O2
• SMILES: Brc1c(O)c(/C=N/NC(=O)c2ccncc2)cc(Br)c1
• Title of publication: Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions
• Authors of publication: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini
• Journal of publication: IUCrJ
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 812 - 823
• a: 9.8084 ± 0.0007 Å
• b: 10.7751 ± 0.0008 Å
• c: 13.9516 ± 0.0009 Å
• α: 103.219 ± 0.003°
• β: 94.907 ± 0.003°
• γ: 91.018 ± 0.003°
• Cell volume: 1429.11 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0591
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No