Information card for entry 4079770

Structure parameters

• Formula: C29 H42 B20 Cl O P2 Rh
• Calculated formula: C29 H42 B20 Cl O P2 Rh
• SMILES: [Rh](Cl)(C#[O])([P](c1ccccc1)(c1ccccc1)[B]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%1112[BH]124[BH]68([CH]7351)[CH]9%10%112)[P](c1ccccc1)(c1ccccc1)[B]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%1112[BH]124[BH]68([CH]7351)[CH]9%10%112
• Title of publication: Extremely Electron-Rich, Boron-Functionalized, Icosahedral Carborane-Based Phosphinoboranes.
• Authors of publication: Spokoyny, Alexander M.; Lewis, Calvin D.; Teverovskiy, Georgiy; Buchwald, Stephen L.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 24
• Pages of publication: 8478 - 8481
• a: 10.5035 ± 0.0006 Å
• b: 15.583 ± 0.0009 Å
• c: 24.2564 ± 0.0014 Å
• α: 90°
• β: 96.405 ± 0.001°
• γ: 90°
• Cell volume: 3945.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0254
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No