Information card for entry 2205112

Structure parameters

• Chemical name: 1-(4-Decylphenyl)pyridin-4(1H)-one
• Formula: C21 H29 N O
• Calculated formula: C21 H29 N O
• SMILES: O=c1ccn(cc1)c1ccc(cc1)CCCCCCCCCC
• Title of publication: 1-(4-Decylphenyl)pyridin-4(1<i>H</i>)-one
• Authors of publication: Li, Chenguang; Wolf, Jeremy R.; Dyer, Daniel J.; Robinson, Paul D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o233 - o235
• a: 19.4607 ± 0.001 Å
• b: 10.5889 ± 0.0015 Å
• c: 9.0394 ± 0.0012 Å
• α: 90°
• β: 99.948 ± 0.008°
• γ: 90°
• Cell volume: 1834.7 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.127
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes