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Information card for entry 2242302
Preview
| Coordinates | 2242302.cif |
|---|---|
| Structure factors | 2242302.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Dimethyl sulfoxide |
|---|---|
| Formula | C2 H6 O S |
| Calculated formula | C2 H6 O S |
| SMILES | S(=O)(C)C |
| Title of publication | Structural parameters of dimethyl sulfoxide, DMSO, at 100K, based on a redetermination by use of high-quality single-crystal X-ray data |
| Authors of publication | Reuter, Hans |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 10 |
| Pages of publication | 1405 - 1408 |
| a | 5.2243 ± 0.0003 Å |
| b | 6.7414 ± 0.0004 Å |
| c | 11.2772 ± 0.0006 Å |
| α | 90° |
| β | 94.82 ± 0.002° |
| γ | 90° |
| Cell volume | 395.77 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0242 |
| Weighted residual factors for significantly intense reflections | 0.0577 |
| Weighted residual factors for all reflections included in the refinement | 0.0615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2242302.cif 2242302.hkl |
| 200204 | 2017-09-06 | cif/ hkl/ Adding structures of 2242302 via cif-deposit CGI script. |
2242302.cif 2242302.hkl |
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Users of the data should acknowledge the original authors of the
structural data.