Information card for entry 2224655

Structure parameters

• Chemical name: 2-Methyl-3-<i>p</i>-tolyl-3<i>H</i>-benzo[<i>e</i>]indole-1-carbonitrile
• Formula: C21 H16 N2
• Calculated formula: C21 H16 N2
• SMILES: n1(c2ccc3ccccc3c2c(c1C)C#N)c1ccc(cc1)C
• Title of publication: 2-Methyl-3-<i>p</i>-tolyl-3<i>H</i>-benzo[<i>e</i>]indole-1-carbonitrile
• Authors of publication: Li, Jiang-Sheng; He, Qi-Xi; Li, Peng-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o111
• a: 10.321 ± 0.002 Å
• b: 12.422 ± 0.003 Å
• c: 13.258 ± 0.003 Å
• α: 90°
• β: 107.14 ± 0.03°
• γ: 90°
• Cell volume: 1624.3 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes