Information card for entry 2233532

Structure parameters

• Chemical name: 1-(4-Methylphenyl)-1<i>H</i>-1,2,3,4-tetrazole
• Formula: C8 H8 N4
• Calculated formula: C8 H8 N4
• SMILES: c1nnnn1c1ccc(cc1)C
• Title of publication: 1-(4-Methylphenyl)-1<i>H</i>-1,2,3,4-tetrazole
• Authors of publication: Baek, Kwan; Gayathri, D.; Gupta, Vivek K.; Kant, Rajni; Jeong, Yeon Tae
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o394
• a: 9.8352 ± 0.0013 Å
• b: 5.7244 ± 0.0006 Å
• c: 14.419 ± 0.0019 Å
• α: 90°
• β: 96.285 ± 0.012°
• γ: 90°
• Cell volume: 806.92 ± 0.17 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: 0.099
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes