Information card for entry 2241182

Structure parameters

• Chemical name: 4-Ethoxybenzoic acid‒4,4'-bipyridyl (2/1)
• Formula: C28 H28 N2 O6
• Calculated formula: C28 H28 N2 O6
• SMILES: OC(=O)c1ccc(OCC)cc1.OC(=O)c1ccc(OCC)cc1.n1ccc(cc1)c1ccncc1
• Title of publication: Crystal structures of three co-crystals of 4,4'-bipyridyl with 4-alkoxybenzoic acids: 4-ethoxybenzoic acid‒4,4'-bipyridyl (2/1), 4-<i>n</i>-propoxybenzoic acid‒4,4'-bipyridyl (2/1) and 4-<i>n</i>-butoxybenzoic acid‒4,4'-bipyridyl (2/1)
• Authors of publication: Tabuchi, Yohei; Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1290 - 1295
• a: 9.109 ± 0.0002 Å
• b: 20.9348 ± 0.0005 Å
• c: 12.8738 ± 0.0004 Å
• α: 90°
• β: 102.943 ± 0.001°
• γ: 90°
• Cell volume: 2392.6 ± 0.11 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 ± 1 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: 0.0519
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes