Information card for entry 2230049

Structure parameters

• Chemical name: 2-{4-[(Quinolin-8-yloxy)methyl]phenyl}benzonitrile
• Formula: C23 H16 N2 O
• Calculated formula: C23 H16 N2 O
• SMILES: O(Cc1ccc(c2c(C#N)cccc2)cc1)c1c2ncccc2ccc1
• Title of publication: 2-{4-[(Quinolin-8-yloxy)methyl]phenyl}benzonitrile
• Authors of publication: Wei, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1209
• a: 14.526 ± 0.004 Å
• b: 8.957 ± 0.003 Å
• c: 27.126 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3529.3 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No