Information card for entry 7051225

Structure parameters

• 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 ų
• 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