Information card for entry 4119900

Structure parameters

• Formula: C31 H47 B2 I2 P
• Calculated formula: C31 H47 B2 I2 P
• SMILES: [B](I)(I)(B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[P](C)(C1CCCCC1)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: 10.837 ± 0.002 Å
• b: 16.842 ± 0.004 Å
• c: 21.473 ± 0.005 Å
• α: 90°
• β: 93.134 ± 0.003°
• γ: 90°
• Cell volume: 3913.3 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No