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Information card for entry 8104671
Preview
| Coordinates | 8104671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-chloro-thiophenol |
|---|---|
| Chemical name | 4-chloro-thiophenol |
| Formula | C6 H5 Cl S |
| Calculated formula | C6 H5 Cl S |
| Title of publication | The crystal structure of 4-chloro-thiophenol, C6H5ClS |
| Authors of publication | Manana, Pholani; Hosten, Eric C.; Betz, Richard |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 5 |
| Pages of publication | 1079 - 1081 |
| a | 5.7461 ± 0.0002 Å |
| b | 9.7601 ± 0.0004 Å |
| c | 5.7466 ± 0.0003 Å |
| α | 90° |
| β | 95.869 ± 0.002° |
| γ | 90° |
| Cell volume | 320.59 ± 0.02 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0231 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0529 |
| Weighted residual factors for all reflections included in the refinement | 0.0545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.218 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273499 (current) | 2022-03-07 | cif/ Adding structures of 8104671 via cif-deposit CGI script. |
8104671.cif |
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Users of the data should acknowledge the original authors of the
structural data.