Information card for entry 2219534

Structure parameters

• Chemical name: 5-(2-Methyl-5-nitrophenyl)-1<i>H</i>-tetrazole
• Formula: C8 H7 N5 O2
• Calculated formula: C8 H7 N5 O2
• SMILES: O=N(=O)c1cc(c2[nH]nnn2)c(cc1)C
• Title of publication: 5-(2-Methyl-5-nitrophenyl)-1<i>H</i>-tetrazole
• Authors of publication: Dai, Jing; Dai, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1944
• a: 4.9057 ± 0.001 Å
• b: 16.938 ± 0.003 Å
• c: 11.463 ± 0.002 Å
• α: 90°
• β: 98.65 ± 0.03°
• γ: 90°
• Cell volume: 941.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1176
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes