Information card for entry 2229600

Structure parameters

• Chemical name: 5-Methyl-3-(3-methylphenyl)-7-phenyl-1,2,4-triazolo[4,3-<i>c</i>]pyrimidine
• Formula: C19 H16 N4
• Calculated formula: C19 H16 N4
• SMILES: c1(n2c(nc(cc2nn1)c1ccccc1)C)c1cc(ccc1)C
• Title of publication: 5-Methyl-3-(3-methylphenyl)-7-phenyl-1,2,4-triazolo[4,3-<i>c</i>]pyrimidine
• Authors of publication: Preis, Jasmin; Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o987
• a: 6.427 ± 0.0004 Å
• b: 11.1706 ± 0.0006 Å
• c: 11.3672 ± 0.0007 Å
• α: 79.963 ± 0.005°
• β: 74.894 ± 0.005°
• γ: 81.877 ± 0.005°
• Cell volume: 771.88 ± 0.08 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes