Information card for entry 2227300

Structure parameters

• Chemical name: 5-(4-Nitrobenzyl)-1<i>H</i>-1,2,3,4-tetrazole
• Formula: C8 H7 N5 O2
• Calculated formula: C8 H7 N5 O2
• SMILES: O=N(=O)c1ccc(Cc2[nH]nnn2)cc1
• Title of publication: 5-(4-Nitrobenzyl)-1<i>H</i>-1,2,3,4-tetrazole
• Authors of publication: Chen, Jin Mei; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2989
• a: 6.3393 ± 0.001 Å
• b: 4.9381 ± 0.0006 Å
• c: 28.801 ± 0.004 Å
• α: 90°
• β: 101.905 ± 0.014°
• γ: 90°
• Cell volume: 882.2 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes