Information card for entry 1558370

Structure parameters

• Formula: C36 H28 B2 Br2 N2
• Calculated formula: C36 H28 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: 18.504 ± 0.0003 Å
• b: 17.9348 ± 0.0003 Å
• c: 19.6933 ± 0.0007 Å
• α: 90°
• β: 108.694 ± 0.002°
• γ: 90°
• Cell volume: 6190.7 ± 0.3 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.2095
• Weighted residual factors for all reflections included in the refinement: 0.2527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No