Information card for entry 4510538

Structure parameters

• Formula: C13 H14 Cl N3 O3
• Calculated formula: C13 H14 Cl N3 O3
• SMILES: Clc1c(C(=O)NN=Cc2ncccc2)cccc1.O.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: 26.0229 ± 0.0003 Å
• b: 26.0229 ± 0.0003 Å
• c: 11.2044 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6570.99 ± 0.16 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections included in the refinement: 0.0314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.562
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No