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Information card for entry 2203255
Preview
| Coordinates | 2203255.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-Chloroethyl ethyl sulfide |
|---|---|
| Formula | C4 H9 Cl S |
| Calculated formula | C4 H9 Cl S |
| SMILES | ClCCSCC |
| Title of publication | 2-Chloroethyl ethyl sulfide: a mustard gas analogue |
| Authors of publication | Zawadski, Alexander; Parsons, Simon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 2 |
| Pages of publication | o225 - o227 |
| a | 15.343 ± 0.003 Å |
| b | 8.576 ± 0.0014 Å |
| c | 4.8863 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 642.95 ± 0.19 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.028 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for all reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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