Information card for entry 2234102

Structure parameters

• Chemical name: 4,4'-[(5-Carboxy-1,3-phenylene)bis(oxy)]dibenzoic acid
• Formula: C21 H14 O8
• Calculated formula: C21 H14 O8
• SMILES: O(c1cc(Oc2ccc(cc2)C(=O)O)cc(c1)C(=O)O)c1ccc(cc1)C(=O)O
• Title of publication: 4,4'-[(5-Carboxy-1,3-phenylene)bis(oxy)]dibenzoic acid
• Authors of publication: Du, Chao; Wu, Wei; Tian, Ge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1243
• a: 17.235 ± 0.003 Å
• b: 13.419 ± 0.003 Å
• c: 15.586 ± 0.003 Å
• α: 90°
• β: 96.24 ± 0.03°
• γ: 90°
• Cell volume: 3583.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes