Information card for entry 2218288

Structure parameters

• Chemical name: 1,1'-Biphenyl-2,3,3',4'-tetracarboxylic acid monohydrate
• Formula: C16 H12 O9
• Calculated formula: C16 H12 O9
• SMILES: O=C(O)c1c(c(ccc1)c1ccc(c(c1)C(=O)O)C(=O)O)C(=O)O.O
• Title of publication: 1,1'-Biphenyl-2,3,3',4'-tetracarboxylic acid monohydrate
• Authors of publication: Jiang, Yan; Men, Jian; Liu, Chong-Yi; Zhang, Yan; Gao, Guo-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o846
• a: 6.86 ± 0.003 Å
• b: 11.339 ± 0.005 Å
• c: 11.562 ± 0.004 Å
• α: 118.14 ± 0.03°
• β: 97.34 ± 0.03°
• γ: 94.47 ± 0.04°
• Cell volume: 776.7 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes