Information card for entry 2221565

Structure parameters

• Chemical name: 4-[1-(4-Cyanobenzyl)-1<i>H</i>-benzimidazol-2-yl]benzonitrile
• Formula: C22 H14 N4
• Calculated formula: C22 H14 N4
• SMILES: n1c2ccccc2n(c1c1ccc(cc1)C#N)Cc1ccc(cc1)C#N
• Title of publication: 4-[1-(4-Cyanobenzyl)-1<i>H</i>-benzimidazol-2-yl]benzonitrile
• Authors of publication: Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o660 - o661
• a: 5.0553 ± 0.0004 Å
• b: 17.3437 ± 0.001 Å
• c: 19.6339 ± 0.0014 Å
• α: 90°
• β: 97.653 ± 0.005°
• γ: 90°
• Cell volume: 1706.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1772
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes