Information card for entry 2224020

Structure parameters

• Common name: 1321 R,R-DPEDAditz
• Chemical name: (1<i>R</i>,2<i>R</i>)-1,2-Diphenyl-1,2-bis(1<i>H</i>-tetrazol-1-yl)ethane
• Formula: C16 H14 N8
• Calculated formula: C16 H14 N8
• SMILES: n1(nnnc1)[C@@H]([C@H](n1nnnc1)c1ccccc1)c1ccccc1
• Title of publication: (1<i>R</i>,2<i>R</i>)-1,2-Diphenyl-1,2-bis(1<i>H</i>-tetrazol-1-yl)ethane
• Authors of publication: Werner, Franz; Mereiter, Kurt; Tokuno, Kenji; Inagaki, Yuki; Hasegawa, Miki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2726 - o2727
• a: 8.3088 ± 0.0004 Å
• b: 11.2802 ± 0.0006 Å
• c: 16.5187 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1548.21 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes