Information card for entry 2214818

Structure parameters

• Common name: 4-(4-methylphenyl)-3-(2-pyridyl)-4H-1,2,4-triazole
• Chemical name: 4-(4-methylphenyl)-3-(2-pyridyl)-4H-1,2,4-triazole
• Formula: C14 H12 N4
• Calculated formula: C14 H12 N4
• SMILES: n1nc(n(c1)c1ccc(cc1)C)c1ncccc1
• Title of publication: 4-(4-Methylphenyl)-3-(2-pyridyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Mazur, Liliana; Koziol, Anna E.; Modzelewska-Banachiewicz, Bozena
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3455 - o3455
• a: 10.73 ± 0.002 Å
• b: 10.929 ± 0.003 Å
• c: 11.647 ± 0.003 Å
• α: 105.21 ± 0.03°
• β: 99.49 ± 0.02°
• γ: 108.34 ± 0.02°
• Cell volume: 1204.5 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1888
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes