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Information card for entry 2003342
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| Coordinates | 2003342.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-(2,6-Difluorophenyl)-1,3-dithiane |
|---|---|
| Formula | C10 H10 F2 S2 |
| Calculated formula | C10 H10 F2 S2 |
| SMILES | Fc1cccc(c1C1SCCCS1)F |
| Title of publication | 2-(2,6-Difluorophenyl)-1,3-dithiane and 2-(2,6-Difluorophenyl)-1,3-dithiane 1,1,3,3-Tetraoxide. The Role of Oxidation in Locking a Molecular Conformation |
| Authors of publication | Adamson, A. J.; Banks, R. E.; Mothersdale, K. N.; Pritchard, R. G.; Manley, T.; Tipping, A. E. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 4 |
| Pages of publication | 772 - 775 |
| a | 5.294 ± 0.002 Å |
| b | 7.718 ± 0.002 Å |
| c | 13.274 ± 0.004 Å |
| α | 83.57 ± 0.02° |
| β | 84.65 ± 0.02° |
| γ | 74.94 ± 0.02° |
| Cell volume | 519.3 ± 0.3 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0343 |
| Goodness-of-fit parameter for significantly intense reflections | 2.159 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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