Information card for entry 1552129

Structure parameters

• Chemical name: 1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one
• Formula: C8 H5 Cl F3 N O
• Calculated formula: C8 H5 Cl F3 N O
• SMILES: Clc1cc(c(N)cc1)C(=O)C(F)(F)F
• Title of publication: 1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one
• Authors of publication: Gao, Jie; Pan, Yangdan; Li, Yahong; Li, Yafei
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 7
• Pages of publication: x191025
• a: 12.7307 ± 0.0016 Å
• b: 9.0363 ± 0.0012 Å
• c: 7.4742 ± 0.0009 Å
• α: 90°
• β: 100.924 ± 0.004°
• γ: 90°
• Cell volume: 844.24 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0783
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes