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Information card for entry 7051225
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| Coordinates | 7051225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Rhodizonic acid dihydrate |
|---|---|
| Formula | C6 H6 O8 |
| Calculated formula | C6 H6 O8 |
| SMILES | OC1=C(O)C(=O)C(O)(O)C(O)(O)C1=O |
| Title of publication | Reversible solid-state interconversion of rhodizonic acid H2C6O6 into H6C6O8 and the solid-state structure of the rhodizonate dianion C6O62– (aromatic or non-aromatic?) |
| Authors of publication | Braga, Dario; Cojazzi, Gianna; Maini, Lucia; Grepioni, Fabrizia |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2001 |
| Journal volume | 25 |
| Journal issue | 10 |
| Pages of publication | 1221 |
| a | 11.2163 ± 0.0013 Å |
| b | 9.612 ± 0.0012 Å |
| c | 12.786 ± 0.002 Å |
| α | 90° |
| β | 91.796 ± 0.006° |
| γ | 90° |
| Cell volume | 1377.8 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1436 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.73 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.