Information card for entry 2224930

Structure parameters

• Chemical name: 5-(4-Ethoxybenzyl)-1<i>H</i>-tetrazole
• Formula: C10 H12 N4 O
• Calculated formula: C10 H12 N4 O
• SMILES: O(c1ccc(Cc2[nH]nnn2)cc1)CC
• Title of publication: 5-(4-Ethoxybenzyl)-1<i>H</i>-tetrazole
• Authors of publication: Gao, Yun-Long; Zhao, Gui-Long; Shao, Hua; Liu, Wei; Wang, Jian-wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o322
• a: 4.9291 ± 0.001 Å
• b: 18.145 ± 0.004 Å
• c: 11.363 ± 0.002 Å
• α: 90°
• β: 99.19 ± 0.03°
• γ: 90°
• Cell volume: 1003.2 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes