Information card for entry 2204452

Structure parameters

• Formula: C16 H12 N2 O4 S
• Calculated formula: C16 H12 N2 O4 S
• SMILES: s1c(C(=O)O)ccc1C(=O)O.n1ccc(cc1)c1ccncc1
• Title of publication: Linear chains in the 1:1 complex of thiophene-2,5-dicarboxylic acid and 4,4'-bipyridine
• Authors of publication: Xian-Zhong Sun; Ming-Hua Zeng; Bao-Hui Ye
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2103 - o2104
• a: 6.8598 ± 0.0006 Å
• b: 10.3438 ± 0.0009 Å
• c: 21.1315 ± 0.0018 Å
• α: 90°
• β: 95.718 ± 0.002°
• γ: 90°
• Cell volume: 1492 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes