Information card for entry 2241939

Structure parameters

• Chemical name: 4-(<i>n</i>-Pentyloxy)benzoic acid‒(<i>E</i>)-1,2-bis(pyridin-4-yl)ethene (2/1)
• Formula: C36 H42 N2 O6
• Calculated formula: C36 H42 N2 O6
• SMILES: c1(ccc(cc1)OCCCCC)C(=O)O.n1ccc(cc1)/C=C/c1ccncc1.c1(ccc(cc1)OCCCCC)C(=O)O
• Title of publication: Crystal structures of hydrogen-bonded co-crystals as liquid crystal precursors: 4-(<i>n</i>-pentyloxy)benzoic acid‒(<i>E</i>)-1,2-bis(pyridin-4-yl)ethene (2/1) and 4-(<i>n</i>-hexyloxy)benzoic acid‒(<i>E</i>)-1,2-bis(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: 12
• Pages of publication: 1771 - 1775
• a: 7.406 ± 0.004 Å
• b: 9.042 ± 0.004 Å
• c: 11.719 ± 0.005 Å
• α: 80.42 ± 0.017°
• β: 81.03 ± 0.02°
• γ: 87.66 ± 0.03°
• Cell volume: 764.3 ± 0.6 ų
• Cell temperature: 93 ± 1 K
• Ambient diffraction temperature: 93 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes