Information card for entry 2218974

Structure parameters

• Chemical name: 5-(4-Methyl-3-nitrophenyl)-1<i>H</i>-tetrazole
• Formula: C8 H7 N5 O2
• Calculated formula: C8 H7 N5 O2
• SMILES: [nH]1c(nnn1)c1cc(c(cc1)C)N(=O)=O
• Title of publication: 5-(4-Methyl-3-nitrophenyl)-1<i>H</i>-tetrazole
• Authors of publication: Dai, Wei; Fu, Da-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1445
• a: 4.9642 ± 0.001 Å
• b: 16.982 ± 0.003 Å
• c: 10.804 ± 0.002 Å
• α: 90°
• β: 100.71 ± 0.03°
• γ: 90°
• Cell volume: 894.9 ± 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: 0.1159
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes