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Information card for entry 1552129
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| Coordinates | 1552129.cif |
|---|---|
| Structure factors | 1552129.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217240 (current) | 2019-07-24 | cif/ hkl/ Adding structures of 1552129 via cif-deposit CGI script. |
1552129.cif 1552129.hkl |
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Users of the data should acknowledge the original authors of the
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