Information card for entry 4119896

Structure parameters

• Formula: C21 H31 B2 Br2 P
• Calculated formula: C21 H31 B2 Br2 P
• SMILES: [B](B(Br)c1c(cc(cc1C)C)C)(Br)([P](C)(C)C)c1c(cc(cc1C)C)C
• Title of publication: Quaternizing Diboranes(4): Highly Divergent Outcomes and an Inorganic Wagner-Meerwein Rearrangement
• Authors of publication: Holger Braunschweig; Alexander Damme; Rian D. Dewhurst; Thomas Kramer; Thomas Kupfer; Krzysztof Radacki; Eva Siedler; Alexandra Trumpp; Katharina Wagner; Christine Werner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8702 - 8707
• a: 7.6981 ± 0.0004 Å
• b: 11.697 ± 0.0006 Å
• c: 24.5559 ± 0.0013 Å
• α: 90°
• β: 93.652 ± 0.002°
• γ: 90°
• Cell volume: 2206.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No