Information card for entry 2236902

Structure parameters

• Common name: Cyano-Indole
• Chemical name: 1-[(1-Methyl-1<i>H</i>-imidazol-5-yl)methyl]-1<i>H</i>-indole-5-carbonitrile
• Formula: C14 H12 N4
• Calculated formula: C14 H12 N4
• SMILES: n1(c2c(cc1)cc(cc2)C#N)Cc1n(cnc1)C
• Title of publication: 1-[(1-Methyl-1<i>H</i>-imidazol-5-yl)methyl]-1<i>H</i>-indole-5-carbonitrile
• Authors of publication: de Jager, Josephus Jacobus; Smith, Vincent J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3486
• a: 10.9624 ± 0.0016 Å
• b: 7.8687 ± 0.0012 Å
• c: 14.292 ± 0.002 Å
• α: 90°
• β: 106.727 ± 0.002°
• γ: 90°
• Cell volume: 1180.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes