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Information card for entry 8105867
Preview
| Coordinates | 8105867.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5-amino-1-(2,6-dichloro-4-trifluoromethyl-phenyl)-4-trifluoromethanesulfinyl- 1<i>H</i>-pyrazole-3-carboxylic acid cyclohexyl ester |
|---|---|
| Formula | C18 H15 Cl2 F6 N3 O3 S |
| Calculated formula | C18 H15 Cl2 F6 N3 O3 S |
| Title of publication | The synthysis and crystal structure of cyclohexyl 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1H-pyrazole-3-carboxylate, C18H15N3Cl2F6O3S |
| Authors of publication | Chen, Lianqing; Wei, Xiaoshan |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 4 |
| Pages of publication | 839 - 841 |
| a | 5.6682 ± 0.0007 Å |
| b | 31.13 ± 0.004 Å |
| c | 12.2829 ± 0.0016 Å |
| α | 90° |
| β | 98.328 ± 0.002° |
| γ | 90° |
| Cell volume | 2144.5 ± 0.5 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.082 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278177 (current) | 2022-09-26 | cif/ Adding structures of 8105867 via cif-deposit CGI script. |
8105867.cif |
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Users of the data should acknowledge the original authors of the
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