Information card for entry 2312422

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole
• Formula: C17 H11 Cl N6
• Calculated formula: C17 H11 Cl N6
• 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: 8.5105 ± 0.0013 Å
• b: 9.3681 ± 0.0014 Å
• c: 10.8959 ± 0.0016 Å
• α: 81.355 ± 0.002°
• β: 82.482 ± 0.002°
• γ: 67.388 ± 0.002°
• Cell volume: 790.3 ± 0.2 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: 0.0456
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes