Information card for entry 1547808

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(O)c(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: 8.0683 ± 0.0004 Å
• b: 10.7464 ± 0.0006 Å
• c: 15.6155 ± 0.0008 Å
• α: 90°
• β: 90.89 ± 0.002°
• γ: 90°
• Cell volume: 1353.78 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No