Information card for entry 2230570

Structure parameters

• Chemical name: 4-[(4-Methylanilino)methyl]benzonitrile
• Formula: C15 H14 N2
• Calculated formula: C15 H14 N2
• SMILES: N#Cc1ccc(cc1)CNc1ccc(cc1)C
• Title of publication: 4-[(4-Methylanilino)methyl]benzonitrile
• Authors of publication: Wei, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1677
• a: 12.485 ± 0.003 Å
• b: 9.112 ± 0.003 Å
• c: 22.18 ± 0.006 Å
• α: 90°
• β: 98.537 ± 0.006°
• γ: 90°
• Cell volume: 2495.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0827
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes