Information card for entry 2235413

Structure parameters

• Common name: 1437 MT_1-6 Ph2CCH2-tz
• Chemical name: 1-(2,2-Diphenylethyl)-1<i>H</i>-tetrazole
• Formula: C15 H14 N4
• Calculated formula: C15 H14 N4
• SMILES: n1(nnnc1)CC(c1ccccc1)c1ccccc1
• Title of publication: 1-(2,2-Diphenylethyl)-1<i>H</i>-tetrazole
• Authors of publication: Tafili-Kryeziu, Myrvete; Mereiter, Kurt; Linert, Wolfgang; Werner, Franz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2231
• a: 12.5289 ± 0.0006 Å
• b: 10.4157 ± 0.0005 Å
• c: 11.0085 ± 0.0005 Å
• α: 90°
• β: 107.906 ± 0.001°
• γ: 90°
• Cell volume: 1366.99 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes