Information card for entry 2220346

Structure parameters

• Chemical name: 4-(2-Carboxybenzoyl)benzoic acid‒4,4'-bipyridine (1/1)
• Formula: C25 H18 N2 O5
• Calculated formula: C25 H18 N2 O5
• SMILES: n1ccc(c2ccncc2)cc1.O=C(O)c1ccc(cc1)C(=O)c1ccccc1C(=O)O
• Title of publication: 4-(2-Carboxybenzoyl)benzoic acid‒4,4'-bipyridine (1/1)
• Authors of publication: Wang, Jian-Ge; Qin, Jian-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2399
• a: 7.6883 ± 0.0006 Å
• b: 24.1886 ± 0.0018 Å
• c: 10.956 ± 0.0008 Å
• α: 90°
• β: 95.873 ± 0.001°
• γ: 90°
• Cell volume: 2026.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes