Information card for entry 2217057

Structure parameters

• Chemical name: 2-[(2H-Tetrazol-2-yl)methyl]benzonitrile
• Formula: C9 H7 N5
• Calculated formula: C9 H7 N5
• SMILES: c1(ccccc1Cn1nncn1)C#N
• Title of publication: 2-[(2<i>H</i>-Tetrazol-2-yl)methyl]benzonitrile
• Authors of publication: Hu, Bin; Li, Yong-Xiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o221 - o221
• a: 12.213 ± 0.011 Å
• b: 13.724 ± 0.013 Å
• c: 5.549 ± 0.005 Å
• α: 90°
• β: 102.24 ± 0.02°
• γ: 90°
• Cell volume: 908.9 ± 1.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes