Information card for entry 2221954

Structure parameters

• Chemical name: 3-[(1<i>H</i>-Benzimidazol-2-yl)sulfanylmethyl]benzonitrile
• Formula: C15 H11 N3 S
• Calculated formula: C15 H11 N3 S
• SMILES: c1(nc2ccccc2[nH]1)SCc1cccc(c1)C#N
• Title of publication: 3-[(1<i>H</i>-Benzimidazol-2-yl)sulfanylmethyl]benzonitrile
• Authors of publication: Lin, Jin Rui; He, Jia; Qian, Yang; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1358
• a: 15.384 ± 0.004 Å
• b: 9.28 ± 0.004 Å
• c: 9.887 ± 0.004 Å
• α: 90°
• β: 101.63 ± 0.03°
• γ: 90°
• Cell volume: 1382.5 ± 0.9 ų
• Cell temperature: 291.5 K
• Ambient diffraction temperature: 291.5 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: 0.1021
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes