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Information card for entry 8106021
Preview
| Coordinates | 8106021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H11 N S2 |
|---|---|
| Calculated formula | C9 H11 N S2 |
| SMILES | S=C(SC)N(C)c1ccccc1 |
| Title of publication | Crystal structure of N-methyl-N-phenyl(methylsulfanyl)carbothioamide, C9H11NS2 |
| Authors of publication | Lo, Kong Mun; Lee, See Mun; Tiekink, Edward R.T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 6 |
| Pages of publication | 1325 - 1327 |
| a | 5.6183 ± 0.0001 Å |
| b | 18.2426 ± 0.0003 Å |
| c | 9.5185 ± 0.0002 Å |
| α | 90° |
| β | 96.835 ± 0.002° |
| γ | 90° |
| Cell volume | 968.64 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279100 (current) | 2022-11-08 | cif/ Adding structures of 8106021 via cif-deposit CGI script. |
8106021.cif |
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Users of the data should acknowledge the original authors of the
structural data.