Information card for entry 2241909

Structure parameters

• Chemical name: 4-<i>n</i>-Butoxybenzoic acid‒(<i>E</i>)-1,2-di(pyridin-4-yl)ethene (2/1)
• Formula: C34 H38 N2 O6
• Calculated formula: C34 H38 N2 O6
• SMILES: c1(ccc(cc1)OCCCC)C(=O)O.n1ccc(cc1)/C=C/c1ccncc1.c1(ccc(cc1)OCCCC)C(=O)O
• Title of publication: Crystal structures of four co-crystals of (<i>E</i>)-1,2-di(pyridin-4-yl)ethene with 4-alkoxybenzoic acids: 4-methoxybenzoic acid‒(<i>E</i>)-1,2-di(pyridin-4-yl)ethene (2/1), 4-ethoxybenzoic acid‒(<i>E</i>)-1,2-di(pyridin-4-yl)ethene (2/1), 4-<i>n</i>-propoxybenzoic acid‒(<i>E</i>)-1,2-di(pyridin-4-yl)ethene (2/1) and 4-<i>n</i>-butoxybenzoic acid‒(<i>E</i>)-1,2-di(pyridin-4-yl)ethene (2/1)
• Authors of publication: Tabuchi, Yohei; Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1666 - 1671
• a: 7.103 ± 0.004 Å
• b: 9.06 ± 0.005 Å
• c: 11.627 ± 0.007 Å
• α: 82.29 ± 0.02°
• β: 78.54 ± 0.03°
• γ: 86.79 ± 0.03°
• Cell volume: 726.4 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 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: 0.0441
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes