Information card for entry 2218509

Structure parameters

• Chemical name: 4-[(1<i>H</i>-Benzotriazol-1-yl)methyl]benzonitrile
• Formula: C14 H10 N4
• Calculated formula: C14 H10 N4
• SMILES: c1cccc2c1n(Cc1ccc(cc1)C#N)nn2
• Title of publication: 4-[(1<i>H</i>-Benzotriazol-1-yl)methyl]benzonitrile
• Authors of publication: Wang, Wen-Xiang; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o975
• a: 8.1912 ± 0.0013 Å
• b: 19.052 ± 0.0009 Å
• c: 8.661 ± 0.0006 Å
• α: 90°
• β: 118.039 ± 0.001°
• γ: 90°
• Cell volume: 1193 ± 0.2 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: 0.0987
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes