Information card for entry 2214958

Structure parameters

• Chemical name: Ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylnicotinate
• Formula: C25 H22 N4 O2
• Calculated formula: C25 H22 N4 O2
• SMILES: c1(c(C)nc(c(c1)c1nnc(c(c2ccccc2)n1)c1ccccc1)C)C(=O)OCC
• Title of publication: Ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylnicotinate
• Authors of publication: Lu, Dong-Liang; Zhang, Min; Song, Li-Ping; Huang, Pei-Gang; Xu, Li-Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3757 - o3757
• a: 8.952 ± 0.0013 Å
• b: 27.347 ± 0.004 Å
• c: 9.2555 ± 0.0013 Å
• α: 90°
• β: 107.626 ± 0.002°
• γ: 90°
• Cell volume: 2159.5 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0827
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes