Information card for entry 1547813

Structure parameters

• Common name: (E)-N'-(3-bromo-5-chloro-2-hydroxybenzylidene)isonicotinohydrazide
• Chemical name: (E)-N'-(3-bromo-5-chloro-2-hydroxybenzylidene)isonicotinohydrazide
• Formula: C13 H9 Br Cl N3 O2
• Calculated formula: C13 H9 Br Cl N3 O2
• SMILES: Brc1c(O)c(cc(Cl)c1)/C=N/NC(=O)c1ccncc1
• 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: 8.2475 ± 0.0009 Å
• b: 10.8035 ± 0.0011 Å
• c: 15.7971 ± 0.0015 Å
• α: 90°
• β: 96.098 ± 0.003°
• γ: 90°
• Cell volume: 1399.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No