Information card for entry 4077987

Structure parameters

• Formula: C16 H43 B10 Cl P2 Pd
• Calculated formula: C16 H43 B10 Cl P2 Pd
• SMILES: [Pd]1([P]([C]2345[B]6781[BH]19%10[BH]%11%126[BH]627[BH]273[BH]3%134[BH]41([BH]19%11[BH]%1262[BH]7341)[CH]58%10%13)(C(C)(C)C)C(C)(C)C)([P](CC)(CC)CC)Cl
• Title of publication: Regioselective B-Cyclometalation of a Bulkyo-Carboranyl Phosphine and the Unexpected Formation of a Dirhodium(II) Complex
• Authors of publication: Fey, Natalie; Haddow, Mairi F.; Mistry, Rakesh; Norman, Nicholas C.; Orpen, A. Guy; Reynolds, Timothy J.; Pringle, Paul G.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2907
• a: 9.9818 ± 0.0007 Å
• b: 19.5741 ± 0.0016 Å
• c: 14.1865 ± 0.0012 Å
• α: 90°
• β: 105.474 ± 0.004°
• γ: 90°
• Cell volume: 2671.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No