Information card for entry 1558371

Structure parameters

• Formula: C36 H60 B2 Br2 N2
• Calculated formula: C36 H60 B2 Br2 N2
• Title of publication: BNN-1,3-dipoles: isolation and intramolecular cycloaddition with unactivated arenes
• Authors of publication: Guo, Rui; Jiang, Jingxing; Hu, Chenyang; Liu, Liu Leo; Cui, Ping; Zhao, Meihua; Ke, Zhuofeng; Tung, Chen-Ho; Kong, Lingbing
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 32.9585 ± 0.0003 Å
• b: 32.9585 ± 0.0003 Å
• c: 9.9663 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9375.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No