Information card for entry 2230566

Structure parameters

• Chemical name: 5-Chloro-1-phenyl-1<i>H</i>-tetrazole
• Formula: C7 H5 Cl N4
• Calculated formula: C7 H5 Cl N4
• SMILES: Clc1n(nnn1)c1ccccc1
• Title of publication: 5-Chloro-1-phenyl-1<i>H</i>-tetrazole
• Authors of publication: Wang, Xiu Guang; Wang, Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1633
• a: 7.0428 ± 0.0007 Å
• b: 6.415 ± 0.0006 Å
• c: 17.5804 ± 0.0018 Å
• α: 90°
• β: 96.16 ± 0.002°
• γ: 90°
• Cell volume: 789.69 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes