Information card for entry 2015598

Structure parameters

• Chemical name: 1-[4-(hexyloxy)phenyl]pyridin-4(1H)-one‒4-cyanobenzoic acid (1/1)
• Formula: C25 H26 N2 O4
• Calculated formula: C25 H26 N2 O4
• SMILES: O(c1ccc(n2ccc(=O)cc2)cc1)CCCCCC.OC(=O)c1ccc(cc1)C#N
• Title of publication: A hydrogen-bonded heterodimer of 1-(4-hexyloxyphenyl)pyridin-4(1<i>H</i>)-one with 4-cyanobenzoic acid
• Authors of publication: Li, Chen-Guang; Robinson, Paul D.; Dyer, Daniel J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o596 - o598
• a: 14.4115 ± 0.0006 Å
• b: 11.4432 ± 0.0004 Å
• c: 13.432 ± 0.0005 Å
• α: 90°
• β: 102.434 ± 0.002°
• γ: 90°
• Cell volume: 2163.16 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes