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Information card for entry 2243744
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| Coordinates | 2243744.cif |
|---|---|
| Structure factors | 2243744.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Dithiane 1,1,3,3-tetraoxide |
|---|---|
| Formula | C4 H8 O4 S2 |
| Calculated formula | C4 H8 O4 S2 |
| SMILES | S1(=O)(=O)CS(=O)(=O)CCC1 |
| Title of publication | C—H···O contacts in the crystal structure of 1,3-dithiane 1,1,3,3-tetraoxide |
| Authors of publication | Harlow, Richard L.; Oliver, Allen G.; Sammes, Michael P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 204 - 207 |
| a | 4.9472 ± 0.0005 Å |
| b | 9.9021 ± 0.001 Å |
| c | 7.1002 ± 0.0007 Å |
| α | 90° |
| β | 91.464 ± 0.003° |
| γ | 90° |
| Cell volume | 347.71 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0278 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0544 |
| Weighted residual factors for all reflections included in the refinement | 0.0549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261324 (current) | 2021-01-30 | cif/ hkl/ Adding structures of 2243744 via cif-deposit CGI script. |
2243744.cif 2243744.hkl |
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