Information card for entry 7135939

Structure parameters

• Formula: C28 H22 Br2 F6 N4
• Calculated formula: C28 H22 Br2 F6 N4
• Title of publication: Cu-Catalyzed Interrupted [3 + 2] Cycloaddition of Trifluoroacetonitrile Imines with Terminal Alkynes: Facile Access to Diverse Tetrasubstituted 3-Trifluoromethyl Pyrazoles
• Authors of publication: Yu, Xiaowen; Kong, Weiguang; Fan, Feifei; Huang, Yanfan; Shi, Shukui; Xie, Huanping; Sheng, Heyun; Li, Ting
• Journal of publication: Chemical Communications
• Year of publication: 2026
• a: 10.7684 ± 0.0005 Å
• b: 11.3415 ± 0.0006 Å
• c: 13.0475 ± 0.0006 Å
• α: 86.366 ± 0.002°
• β: 66.341 ± 0.002°
• γ: 89.546 ± 0.002°
• Cell volume: 1456.35 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No