Information card for entry 7701434

Structure parameters

• Formula: C44 H38 B2 Br2 N4
• Calculated formula: C44 H38 B2 Br2 N4
• Title of publication: Syntheses and structures of benzo-bis(1,3,2-diazaboroles) and acenaphtho-1,3,2 ‒diazaboroles
• Authors of publication: Weber, Lothar; Eickhoff, Daniel; Stammler, Georg; Neumann, Beate; CHROSTOWSKA, Anna; Darrigan, Clovis; Dargelos, Alain
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 12.8327 ± 0.0002 Å
• b: 5.3502 ± 0.0001 Å
• c: 27.5244 ± 0.0003 Å
• α: 90°
• β: 99.6528 ± 0.0008°
• γ: 90°
• Cell volume: 1863 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No