Information card for entry 2241238

Structure parameters

• Chemical name: 4-<i>n</i>-Propoxybenzoic acid‒1,2-bis(pyridin-4-yl)ethane (2/1)
• Formula: C32 H36 N2 O6
• Calculated formula: C32 H36 N2 O6
• SMILES: OC(=O)c1ccc(OCCC)cc1.OC(=O)c1ccc(OCCC)cc1.n1ccc(cc1)CCc1ccncc1
• Title of publication: Crystal structures of three co-crystals of 1,2-bis(pyridin-4-yl)ethane with 4-alkoxybenzoic acids: 4-ethoxybenzoic acid‒1,2-bis(pyridin-4-yl)ethane (2/1), 4-<i>n</i>-propoxybenzoic acid‒1,2-bis(pyridin-4-yl)ethane (2/1) and 4-<i>n</i>-butoxybenzoic acid‒1,2-bis(pyridin-4-yl)ethane (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: 1340 - 1344
• a: 9.121 ± 0.003 Å
• b: 12.552 ± 0.005 Å
• c: 13.306 ± 0.006 Å
• α: 71.328 ± 0.016°
• β: 75.076 ± 0.018°
• γ: 89.817 ± 0.016°
• Cell volume: 1389.3 ± 1 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes