Information card for entry 2218513

Structure parameters

• Chemical name: 4-(1<i>H</i>-Benzimidazol-2-yl)benzonitrile
• Formula: C14 H9 N3
• Calculated formula: C14 H9 N3
• SMILES: [nH]1c(c2ccc(C#N)cc2)nc2c1cccc2
• Title of publication: 4-(1<i>H</i>-Benzimidazol-2-yl)benzonitrile
• Authors of publication: Dai, Wei; Wang, Wen-Xiang; Zhao, Yu-Yuan; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1017
• a: 7.2172 ± 0.001 Å
• b: 11.818 ± 0.002 Å
• c: 12.719 ± 0.002 Å
• α: 90°
• β: 92.057 ± 0.007°
• γ: 90°
• Cell volume: 1084.1 ± 0.3 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: 0.0602
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes