Information card for entry 4124251

Structure parameters

• Formula: C13 H7 Cl2 F N2 O2
• Calculated formula: C13 H7 Cl2 F N2 O2
• SMILES: Clc1c(/C=N/c2ccc(F)c(N(=O)=O)c2)c(Cl)ccc1
• Title of publication: Dual Stress and Thermally Driven Mechanical Properties of the Same Organic Crystal: 2,6-Dichlorobenzylidene-4-fluoro-3-nitroaniline.
• Authors of publication: Ghosh, Soumyajit; Mishra, Manish Kumar; Ganguly, Somnath; Desiraju, Gautam R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 31
• Pages of publication: 9912 - 9921
• a: 3.85 ± 0.003 Å
• b: 21.798 ± 0.019 Å
• c: 15.282 ± 0.014 Å
• α: 90°
• β: 101.06 ± 0.02°
• γ: 90°
• Cell volume: 1258.7 ± 1.9 ų
• Cell temperature: 148 K
• Ambient diffraction temperature: 148 K
• Number of distinct elements: 6
• 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: 0.1103
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No