Information card for entry 2216363

Structure parameters

• Chemical name: 5-(4-Chlorophenyl)-4-(4-methoxyphenyl)-3-(2-pyridyl)-4<i>H</i>-1,2,4-triazole
• Formula: C20 H15 Cl N4 O
• Calculated formula: C20 H15 Cl N4 O
• SMILES: c1(c2ccc(cc2)Cl)nnc(c2ccccn2)n1c1ccc(cc1)OC
• Title of publication: 5-(4-Chlorophenyl)-4-(4-methoxyphenyl)-3-(2-pyridyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Liu, Zhao-Di; Zhang, Shu-Ping; Wei, Ying; Shao, Si-Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4634 - o4634
• a: 9.808 ± 0.004 Å
• b: 10.083 ± 0.004 Å
• c: 10.274 ± 0.004 Å
• α: 70.415 ± 0.005°
• β: 73.417 ± 0.006°
• γ: 69.768 ± 0.006°
• Cell volume: 881.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes