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Information card for entry 8106201
Preview
| Coordinates | 8106201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H8 Cl N O S |
|---|---|
| Calculated formula | C8 H8 Cl N O S |
| SMILES | Clc1c(NC(=S)OC)cccc1 |
| Title of publication | Crystal structure of N-(2-chlorophenyl)methoxycarbothioamide, C8H8ClNOS |
| 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 | 3 |
| Pages of publication | 517 - 518 |
| a | 6.7658 ± 0.0005 Å |
| b | 8.0344 ± 0.001 Å |
| c | 9.6285 ± 0.0012 Å |
| α | 66.279 ± 0.012° |
| β | 72.245 ± 0.009° |
| γ | 87.699 ± 0.008° |
| Cell volume | 454.31 ± 0.1 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 | 0.0619 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1472 |
| Weighted residual factors for all reflections included in the refinement | 0.1577 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279464 (current) | 2022-11-22 | cif/ Adding structures of 8106201 via cif-deposit CGI script. |
8106201.cif |
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Users of the data should acknowledge the original authors of the
structural data.