Information card for entry 2201686

Structure parameters

• Chemical name: 5,6-Diphenyl-3-(pyrazin-2-yl)-1,2,4-triazine
• Formula: C19 H13 N5
• Calculated formula: C19 H13 N5
• SMILES: n1ccncc1c1nnc(c(n1)c1ccccc1)c1ccccc1
• Title of publication: 5,6-Diphenyl-3-(pyrazin-2-yl)-1,2,4-triazine
• Authors of publication: Hong Deng; Chunlong Chen; Hao Zhang; Chengyong Su; Liangnian Ji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1321 - o1322
• a: 14.294 ± 0.007 Å
• b: 7.027 ± 0.004 Å
• c: 15.679 ± 0.008 Å
• α: 90°
• β: 105.149 ± 0.009°
• γ: 90°
• Cell volume: 1520.1 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1076
• 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