Information card for entry 2207370

Structure parameters

• Chemical name: 3-Ethyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
• Formula: C15 H14 N4
• Calculated formula: C15 H14 N4
• SMILES: CCc1nnc(n1c1ccccc1)c1ccccn1
• Title of publication: 3-Ethyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
• Authors of publication: Chunyi Liu; Zuoxiang Wang; Anyu Zhou; Lutong Yuan; Yan Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3925 - o3926
• a: 10.4365 ± 0.0014 Å
• b: 9.0713 ± 0.0012 Å
• c: 14.1861 ± 0.0018 Å
• α: 90°
• β: 94.107 ± 0.003°
• γ: 90°
• Cell volume: 1339.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes