Information card for entry 1544027

Structure parameters

• Chemical name: bis(3-Chlorothiophene-2-carboxylic acid); 4,4'-bipyridine
• Formula: C20 H14 Cl2 N2 O4 S2
• Calculated formula: C20 H14 Cl2 N2 O4 S2
• SMILES: Clc1c(scc1)C(=O)O.Clc1c(scc1)C(=O)O.n1ccc(cc1)c1ccncc1
• Title of publication: Supramolecular interactions in the 1:2 co-crystal of 4,4'-bipyridine and 3-chlorothiophene-2-carboxylic acid
• Authors of publication: Prajina, Olakkandiyil; Thomas Muthiah, Packianathan; Geiger, David K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1362 - 1365
• a: 13.538 ± 0.004 Å
• b: 5.123 ± 0.0018 Å
• c: 30.167 ± 0.01 Å
• α: 90°
• β: 95.968 ± 0.009°
• γ: 90°
• Cell volume: 2080.9 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes