Information card for entry 2312423

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole
• Formula: C17 H11 F N6
• Calculated formula: C17 H11 F N6
• SMILES: Fc1ccc(n2c(nnc2c2ncccn2)c2ncccc2)cc1
• 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: 8.624 ± 0.002 Å
• b: 9.503 ± 0.002 Å
• c: 10.471 ± 0.003 Å
• α: 80.312 ± 0.003°
• β: 81.512 ± 0.004°
• γ: 64.78 ± 0.003°
• Cell volume: 762.5 ± 0.3 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: 0.0813
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes