Information card for entry 2238523

Structure parameters

• Chemical name: Biphenyl-2,4,4',6-tetracarboxylic acid monohydrate
• Formula: C16 H12 O9
• Calculated formula: C16 H12 O9
• SMILES: OC(=O)c1ccc(cc1)c1c(cc(cc1C(=O)O)C(=O)O)C(=O)O.O
• Title of publication: Biphenyl-2,4,4',6-tetracarboxylic acid monohydrate
• Authors of publication: Wang, Ye-Nan; Zhao, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1373
• a: 5.638 ± 0.004 Å
• b: 16.16 ± 0.011 Å
• c: 16.798 ± 0.012 Å
• α: 90°
• β: 92.524 ± 0.012°
• γ: 90°
• Cell volume: 1529 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes