Information card for entry 2227888

Structure parameters

• Chemical name: Biphenyl-2,2',4,4'-tetracarboxylic acid monohydrate
• Formula: C16 H12 O9
• Calculated formula: C16 H12 O9
• SMILES: OC(=O)c1ccc(c(c1)C(=O)O)c1c(cc(cc1)C(=O)O)C(=O)O.O
• Title of publication: Biphenyl-2,2',4,4'-tetracarboxylic acid monohydrate
• Authors of publication: Bu, Dong; Zhang, Ai-yun; Zhao, Dan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2626
• a: 7.1765 ± 0.0001 Å
• b: 9.4677 ± 0.0002 Å
• c: 11.9301 ± 0.0002 Å
• α: 106.013 ± 0.001°
• β: 100.098 ± 0.001°
• γ: 96.753 ± 0.001°
• Cell volume: 755.18 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes