Information card for entry 4510541

Structure parameters

• Formula: C13 H12 Cl N3 O2
• Calculated formula: C13 H12 Cl N3 O2
• SMILES: C(=O)(c1c(cccc1)Cl)N/N=C/c1ccccn1.O
• Title of publication: Substituent and Solvent Effects on Intermolecular Interactions in Crystals ofN-Acylhydrazone Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies
• Authors of publication: Mazur, Liliana; Jarzembska, Katarzyna N.; Kamiński, Radosław; Woźniak, Krzysztof; Pindelska, Edyta; Zielińska-Pisklak, Monika
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2263
• a: 7.018 ± 0.0002 Å
• b: 11.8624 ± 0.0004 Å
• c: 31.332 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2608.4 ± 0.14 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.0384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No