Information card for entry 2230207

Structure parameters

• Chemical name: Biphenyl-3,3'-dicarboxylic acid
• Formula: C14 H10 O4
• Calculated formula: C14 H10 O4
• SMILES: OC(=O)c1cccc(c1)c1cccc(c1)C(=O)O
• Title of publication: Biphenyl-3,3'-dicarboxylic acid
• Authors of publication: Deng, Shao-Hua; Zhao, Jun; Mu, Yi-Qiang; Li, Cai; Liu, Hui-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1221
• a: 6.6123 ± 0.0009 Å
• b: 3.7648 ± 0.0008 Å
• c: 22.554 ± 0.003 Å
• α: 90°
• β: 93.14 ± 0.02°
• γ: 90°
• Cell volume: 560.62 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes