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Information card for entry 2006351
Preview
| Coordinates | 2006351.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4-BENZYL-5-ETHYLTHIO-3H-1,2-DITHIOLE-3-THIONE |
|---|---|
| Formula | C12 H12 S4 |
| Calculated formula | C12 H12 S4 |
| SMILES | c1(ccccc1)CC1C(=S)SSC=1SCC |
| Title of publication | 4-Benzyl-5-ethylthio-3<i>H</i>-1,2-dithiole-3-thione |
| Authors of publication | Baggio, Ricardo; Vega, Daniel; Mario L. Aimar; Rita H. de Rossi; Javier Ellena |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 8 |
| Pages of publication | 1125 - 1127 |
| a | 9.5433 ± 0.0005 Å |
| b | 11.0572 ± 0.0007 Å |
| c | 13.0444 ± 0.0005 Å |
| α | 78.84 ± 0.004° |
| β | 89.737 ± 0.004° |
| γ | 89.7 ± 0.004° |
| Cell volume | 1350.42 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections | 0.137 |
| Weighted residual factors for significantly intense reflections | 0.132 |
| Goodness-of-fit parameter for all reflections | 1.12 |
| Goodness-of-fit parameter for significantly intense reflections | 1.164 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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