Information card for entry 2208559

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-5-(4-methylphenyl)-3-(2-pyridyl)-4H-1,2,4-triazole
• Formula: C21 H18 N4 O
• Calculated formula: C21 H18 N4 O
• SMILES: c1(c2ccc(cc2)C)nnc(c2ccccn2)n1c1ccc(cc1)OC
• Title of publication: 4-(4-Methoxyphenyl)-5-(4-methylphenyl)-3-(2-pyridyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Zhang, Shu-Ping; Liu, Zhao-Di; Chen, Shui-Dheng; Yang, Song; Shao, Si-Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1516 - o1517
• a: 11.561 ± 0.004 Å
• b: 19.044 ± 0.007 Å
• c: 8.54 ± 0.003 Å
• α: 90°
• β: 110.104 ± 0.006°
• γ: 90°
• Cell volume: 1765.7 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1467
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes