Information card for entry 2006496

Structure parameters

• Common name: benzophenone-3,3',4,4'-tetracarboxylic acid dihydrate
• Formula: C17 H14 O11
• Calculated formula: C17 H14 O11
• SMILES: O=C(c1ccc(c(c1)C(=O)O)C(=O)O)c1ccc(c(c1)C(=O)O)C(=O)O.O.O
• Title of publication: Benzophenone-3,3',4,4'-tetracarboxylic Acid Dihydrate
• Authors of publication: Fitzgerald, Lawrence J.; Gerkin, Roger E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1267 - 1270
• a: 11.497 ± 0.002 Å
• b: 12.507 ± 0.002 Å
• c: 11.789 ± 0.002 Å
• α: 90°
• β: 101.64 ± 0.02°
• γ: 90°
• Cell volume: 1660.3 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.49
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No