Information card for entry 2312421

Structure parameters

• Chemical name: 4-(4-Bromophenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole
• Formula: C17 H11 Br N6
• Calculated formula: C17 H11 Br N6
• SMILES: Brc1ccc(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: 8.551 ± 0.0013 Å
• b: 9.4214 ± 0.0015 Å
• c: 11.5813 ± 0.0018 Å
• α: 85.894 ± 0.002°
• β: 70.776 ± 0.002°
• γ: 65.64 ± 0.002°
• Cell volume: 800.3 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes