Information card for entry 2108294

Structure parameters

• Chemical name: N'-(4-Hydroxybenzylidene)isonicotinohydrazide
• Formula: C13 H11 N3 O2
• Calculated formula: C13 H11 N3 O2
• SMILES: O=C(N/N=C/c1ccc(O)cc1)c1ccncc1
• Title of publication: Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane
• Authors of publication: Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 8.4553 ± 0.0014 Å
• b: 10.1812 ± 0.0016 Å
• c: 13.408 ± 0.002 Å
• α: 90°
• β: 98.646 ± 0.002°
• γ: 90°
• Cell volume: 1141.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No