Information card for entry 2240446

Structure parameters

• Chemical name: 5,7-Diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine
• Formula: C16 H13 N5
• Calculated formula: C16 H13 N5
• SMILES: n1nnn2c1NC(=CC2c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of 5,7-diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine
• Authors of publication: Price, Ivy K.; Rougeot, Celine; Hein, Jason E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o192
• a: 12.6931 ± 0.0008 Å
• b: 10.9284 ± 0.0006 Å
• c: 18.8915 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2620.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes