Information card for entry 2218246

Structure parameters

• Common name: 2-(1H-tetrazol-5-yl)benzonitrile
• Formula: C8 H5 N5
• Calculated formula: C8 H5 N5
• SMILES: c1(c(cccc1)C#N)c1[nH]nnn1
• Title of publication: 2-(1<i>H</i>-Tetrazol-5-yl)benzonitrile
• Authors of publication: Xing, Zheng; Han, Guang-Fan; Zhu, Wei-Feng; Zhao, Yu-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o816
• a: 4.9281 ± 0.001 Å
• b: 6.542 ± 0.0013 Å
• c: 24.867 ± 0.005 Å
• α: 90°
• β: 95.27 ± 0.03°
• γ: 90°
• Cell volume: 798.3 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes