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Information card for entry 2242891
Preview
| Coordinates | 2242891.cif |
|---|---|
| Structure factors | 2242891.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,4-Dithiane 1,1,4,4-tetraoxide |
|---|---|
| Formula | C4 H8 O4 S2 |
| Calculated formula | C4 H8 O4 S2 |
| SMILES | S1(=O)(=O)CCS(=O)(=O)CC1 |
| Title of publication | Comparison of the C—H···O bonding in two crystalline phases of 1,4-dithiane 1,1,4,4-tetraoxide |
| Authors of publication | Harlow, Richard L.; Oliver, Allen G.; Baker, Jonathan M.; Marshall, William J.; Sammes, Michael P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 576 - 579 |
| a | 7.1308 ± 0.0005 Å |
| b | 5.7245 ± 0.0004 Å |
| c | 8.376 ± 0.0006 Å |
| α | 90° |
| β | 91.138 ± 0.002° |
| γ | 90° |
| Cell volume | 341.84 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150.15 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 | 0.0325 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.7288 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242891.cif 2242891.hkl |
| 214500 | 2019-04-05 | cif/ hkl/ Adding structures of 2242890, 2242891 via cif-deposit CGI script. |
2242891.cif 2242891.hkl |
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Users of the data should acknowledge the original authors of the
structural data.