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Information card for entry 2021193
Preview
| Coordinates | 2021193.cif |
|---|---|
| Structure factors | 2021193.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Furan-2,5-dicarboxylic acid dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C8 H10 O6 S |
| Calculated formula | C8 H10 O6 S |
| SMILES | O=S(C)C.OC(=O)c1oc(cc1)C(=O)O |
| Title of publication | Two furan-2,5-dicarboxylic acid solvates crystallized from dimethylformamide and dimethyl sulfoxide |
| Authors of publication | Mao, Yimin; Zavalij, Peter Y. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| Pages of publication | 986 - 990 |
| a | 6.3129 ± 0.0008 Å |
| b | 6.9099 ± 0.0009 Å |
| c | 13.0901 ± 0.0017 Å |
| α | 80.5164 ± 0.0017° |
| β | 77.3664 ± 0.0017° |
| γ | 63.826 ± 0.0016° |
| Cell volume | 498.53 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 all reflections | 0.0267 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0506 |
| Weighted residual factors for all reflections included in the refinement | 0.0513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209309 (current) | 2018-07-31 | cif/ hkl/ Adding structures of 2021192, 2021193 via cif-deposit CGI script. |
2021193.cif 2021193.hkl |
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Users of the data should acknowledge the original authors of the
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