Information card for entry 2203833

Structure parameters

• Chemical name: 4-(4-tert-Butylphenyl)-3,5-di-2-pyridyl-4H-1,2,4-triazole
• Formula: C22 H21 N5
• Calculated formula: C22 H21 N5
• SMILES: n1(c(nnc1c1ncccc1)c1ncccc1)c1ccc(cc1)C(C)(C)C
• Title of publication: 4-(4-tert-Butylphenyl)-3,5-di-2-pyridyl-4H-1,2,4-triazole
• Authors of publication: Zhang, Shu-ping; Liu, Hui-jun; Shao, Si-chang; Zhang, Ying; Shun, De-guang; Yang, Song; Zhu, Hai-liang
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o1113 - o1114
• a: 15.348 ± 0.009 Å
• b: 5.98 ± 0.003 Å
• c: 20.909 ± 0.012 Å
• α: 90°
• β: 102.488 ± 0.009°
• γ: 90°
• Cell volume: 1873.7 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0993
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No