Information card for entry 4119895

Structure parameters

• Formula: C21 H31 B2 Cl2 P
• Calculated formula: C21 H31 B2 Cl2 P
• SMILES: [B](Cl)(B(Cl)c1c(cc(cc1C)C)C)([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: 7.472 ± 0.0006 Å
• b: 11.818 ± 0.0009 Å
• c: 12.487 ± 0.0009 Å
• α: 98.147 ± 0.003°
• β: 94.312 ± 0.003°
• γ: 91.124 ± 0.004°
• Cell volume: 1087.92 ± 0.14 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0498
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No