Information card for entry 2221101

Structure parameters

• Chemical name: Phenyl <i>N</i>-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
• Formula: C14 H9 Cl F3 N O2
• Calculated formula: C14 H9 Cl F3 N O2
• SMILES: Clc1ccc(NC(=O)Oc2ccccc2)cc1C(F)(F)F
• Title of publication: Phenyl <i>N</i>-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
• Authors of publication: Tang, Hai-Tao; Fang, Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o537
• a: 8.568 ± 0.0017 Å
• b: 11.152 ± 0.002 Å
• c: 14.232 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1359.9 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes