Information card for entry 1547809

Structure parameters

• Common name: (E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide
• Chemical name: (E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide
• Formula: C13 H9 Cl2 N3 O2
• Calculated formula: C13 H9 Cl2 N3 O2
• SMILES: Clc1cc(/C=N/NC(=O)c2ccncc2)c(O)c(Cl)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: 15.441 ± 0.003 Å
• b: 8.3179 ± 0.0016 Å
• c: 10.6014 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1361.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No