Information card for entry 2217574

Structure parameters

• Common name: 4-((2H-tetrazol-2-yl)methyl)benzonitrile
• Chemical name: 4-[(2H-Tetrazol-2-yl)methyl]benzonitrile
• Formula: C9 H7 N5
• Calculated formula: C9 H7 N5
• SMILES: n1nn(Cc2ccc(C#N)cc2)nc1
• Title of publication: 4-[(2<i>H</i>-Tetrazol-2-yl)methyl]benzonitrile
• Authors of publication: Xing, Zheng; Qu, Zhi-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o445 - o445
• a: 5.7514 ± 0.0008 Å
• b: 7.4029 ± 0.001 Å
• c: 11.3511 ± 0.0012 Å
• α: 81.088 ± 0.003°
• β: 77.844 ± 0.003°
• γ: 72.6 ± 0.005°
• Cell volume: 448.64 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes