Information card for entry 2008818

Structure parameters

• Chemical name: 5,7-diphenyl[1,2,4]triazolo[1,5-a]pyrimidine
• Formula: C17 H12 N4
• Calculated formula: C17 H12 N4
• SMILES: n1n2c(nc(cc2c2ccccc2)c2ccccc2)nc1
• Title of publication: 5,7-Diphenyl[1,2,4]triazolo[1,5-<i>a</i>]pyrimidine at 122K
• Authors of publication: Surdykowski, Andrzej; Szłyk, Edward; Larsen, Sine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1337 - 1339
• a: 7.8427 ± 0.0012 Å
• b: 10.2644 ± 0.0013 Å
• c: 16.961 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1365.4 ± 0.3 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 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: 0.0315
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No