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Information card for entry 8106247
Preview
| Coordinates | 8106247.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H10 Cl N O S |
|---|---|
| Calculated formula | C9 H10 Cl N O S |
| SMILES | Clc1c(NC(=S)OCC)cccc1 |
| Title of publication | Crystal structure and molecular packing of O-ethyl (2-chlorophenyl)carbamothioate, C9H10ClNOS |
| Authors of publication | Yeo, Chien Ing; Tiekink, Edward R.T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 4 |
| Pages of publication | 651 - 653 |
| a | 7.2277 ± 0.0003 Å |
| b | 9.9791 ± 0.0003 Å |
| c | 14.7725 ± 0.0007 Å |
| α | 81.007 ± 0.003° |
| β | 82.268 ± 0.004° |
| γ | 73.21 ± 0.003° |
| Cell volume | 1003.01 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0736 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279546 (current) | 2022-11-24 | cif/ Adding structures of 8106247 via cif-deposit CGI script. |
8106247.cif |
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Users of the data should acknowledge the original authors of the
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