Information card for entry 2220814

Structure parameters

• Chemical name: Biphenyl-3,3',4,4'-tetracarboxylic acid diydrate
• Formula: C16 H14 O10
• Calculated formula: C16 H14 O10
• SMILES: OC(=O)c1cc(ccc1C(=O)O)c1ccc(c(c1)C(=O)O)C(=O)O.O.O
• Title of publication: Biphenyl-3,3',4,4'-tetracarboxylic acid dihydrate
• Authors of publication: Li, Fei; Wang, Wu-Wei; Ji, Xing; Cao, Chang-Chun; Zhu, Dong-Ya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o244
• a: 5.5858 ± 0.0016 Å
• b: 6.6618 ± 0.0019 Å
• c: 11.086 ± 0.003 Å
• α: 93.126 ± 0.005°
• β: 91.404 ± 0.004°
• γ: 109.11 ± 0.004°
• Cell volume: 388.82 ± 0.19 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: 0.0364
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes