Information card for entry 2231032

Structure parameters

• Chemical name: 4,4'-Bipyridine‒pyridine-3,5-dicarboxylic acid (3/4)
• Formula: C58 H44 N10 O16
• Calculated formula: C58 H44 N10 O16
• SMILES: n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.OC(=O)c1cncc(c1)C(=O)O.OC(=O)c1cncc(c1)C(=O)O.OC(=O)c1cncc(c1)C(=O)O.OC(=O)c1cncc(c1)C(=O)O
• Title of publication: 4,4'-Bipyridine‒pyridine-3,5-dicarboxylic acid (3/4)
• Authors of publication: Liu, Sheng-Bo; Xu, Chao; Duan, Taike; Chen, Qun; Zhang, Qian-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2033
• a: 13.8461 ± 0.0004 Å
• b: 11.0564 ± 0.0003 Å
• c: 18.106 ± 0.0004 Å
• α: 90°
• β: 110.511 ± 0.001°
• γ: 90°
• Cell volume: 2596.09 ± 0.12 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: 0.0726
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes