Information card for entry 2204942

Structure parameters

• Chemical name: 4-(4-Isopropylphenyl)-3,5-di-2-pyridyl-4H-1,2,4-triazole
• Formula: C21 H19 N5
• Calculated formula: C21 H19 N5
• SMILES: n1c(cccc1)c1nnc(n1c1ccc(cc1)C(C)C)c1ncccc1
• Title of publication: 4-(4-Isopropylphenyl)-3,5-di-2-pyridyl-4<i>H</i>-1,2,4-triazole
• Authors of publication: Zhang, Shu-Ping; You, Zhong-Lu; Shao, Si-Chang; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o8 - o9
• a: 11.704 ± 0.001 Å
• b: 19.935 ± 0.002 Å
• c: 8.181 ± 0.001 Å
• α: 90°
• β: 107.58 ± 0.002°
• γ: 90°
• Cell volume: 1819.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes