Information card for entry 2222128

Structure parameters

• Chemical name: 3-(2-Pyridyl)-5-(4-pyridyl)-4-(<i>p</i>-tolyl)-1<i>H</i>-1,2,4-triazole
• Formula: C19 H15 N5
• Calculated formula: C19 H15 N5
• SMILES: c1(c2ccncc2)nnc(c2ccccn2)n1c1ccc(cc1)C
• Title of publication: 3-(2-Pyridyl)-5-(4-pyridyl)-4-(<i>p</i>-tolyl)-1<i>H</i>-1,2,4-triazole
• Authors of publication: Yuan, Lu-Tong; Zhang, Hai; Wang, Zuo-Xiang; Qu, Zhi-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1225
• a: 5.6104 ± 0.0011 Å
• b: 16.312 ± 0.003 Å
• c: 16.902 ± 0.004 Å
• α: 90°
• β: 105.07 ± 0.03°
• γ: 90°
• Cell volume: 1493.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1269
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes