Information card for entry 2312419

Structure parameters

• Chemical name: 4-(4-Methylphenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole ethanol monosolvate
• Formula: C20 H20 N6 O
• Calculated formula: C20 H20 N6 O
• Title of publication: Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles.
• Authors of publication: Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 4
• a: 9.455 ± 0.008 Å
• b: 9.628 ± 0.008 Å
• c: 12.023 ± 0.01 Å
• α: 69.506 ± 0.01°
• β: 79.904 ± 0.012°
• γ: 66.215 ± 0.011°
• Cell volume: 937.4 ± 1.4 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes