Information card for entry 2230277

Structure parameters

• Chemical name: 2-Aminobenzene-1,4-dicarboxylic acid‒4,4'-bipyridine (1/1)
• Formula: C18 H15 N3 O4
• Calculated formula: C18 H15 N3 O4
• SMILES: n1ccc(cc1)c1ccncc1.OC(=O)c1cc(N)c(cc1N)C(=O)O
• Title of publication: 2-Aminoterephthalic acid‒4,4'-bipyridine (1/1)
• Authors of publication: Xiao, Wenzhi; Xue, Ruiting; Yin, Yansheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1333
• a: 16.9501 ± 0.0018 Å
• b: 11.1959 ± 0.0013 Å
• c: 9.251 ± 0.001 Å
• α: 90°
• β: 116.986 ± 0.002°
• γ: 90°
• Cell volume: 1564.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0955
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes