Information card for entry 2312420

Structure parameters

• Chemical name: 4-Phenyl-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole
• Formula: C17 H12 N6
• Calculated formula: C17 H12 N6
• SMILES: n1ccccc1c1nnc(n1c1ccccc1)c1ncccn1
• 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: 8.5626 ± 0.0016 Å
• b: 18.701 ± 0.004 Å
• c: 19.024 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3046.3 ± 1.1 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes