Information card for entry 2215059

Structure parameters

• Chemical name: 5,6-Diphenyl-3-(2-pyridyl)-1,2,4-triazine
• Formula: C20 H14 N4
• Calculated formula: C20 H14 N4
• SMILES: n1nc(c(nc1c1ncccc1)c1ccccc1)c1ccccc1
• Title of publication: A second monoclinic polymorph of 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine
• Authors of publication: Naser Eltaher Eltayeb; Siang Guan Teoh; Suchada Chantrapromma; Hoong-Kun Fun; Kamarulazizi Ibrahim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3792 - o3793
• a: 5.9729 ± 0.0002 Å
• b: 13.558 ± 0.0004 Å
• c: 19.8855 ± 0.0006 Å
• α: 90°
• β: 107.438 ± 0.001°
• γ: 90°
• Cell volume: 1536.33 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0489
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes