Information card for entry 2236964

Structure parameters

• Chemical name: 2-(5,6-Diphenyl-1,2,4-triazin-3-yl)aniline
• Formula: C21 H16 N4
• Calculated formula: C21 H16 N4
• SMILES: n1nc(nc(c1c1ccccc1)c1ccccc1)c1c(N)cccc1
• Title of publication: 2-(5,6-Diphenyl-1,2,4-triazin-3-yl)aniline
• Authors of publication: Mojzych, Mariusz; Karczmarzyk, Zbigniew; Fruziński, Andrzej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3278
• a: 11.8797 ± 0.0003 Å
• b: 6.0788 ± 0.0001 Å
• c: 23.871 ± 0.0005 Å
• α: 90°
• β: 101.489 ± 0.001°
• γ: 90°
• Cell volume: 1689.29 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes