Information card for entry 4119902

Structure parameters

• Formula: C51 H64 B2 Cl2 N2
• Calculated formula: C51 H64 B2 Cl2 N2
• SMILES: [B](Cl)(Cl)(B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1
• 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: 14.7943 ± 0.0011 Å
• b: 14.7283 ± 0.001 Å
• c: 22.0276 ± 0.0016 Å
• α: 90°
• β: 107.558 ± 0.002°
• γ: 90°
• Cell volume: 4576.1 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No