Information card for entry 4077986

Structure parameters

• Formula: C20 H56 B20 Cl2 P2 Pd2
• Calculated formula: C20 H56 B20 Cl2 P2 Pd2
• SMILES: [Pd]13([Cl][Pd]4([P]([C]5678[CH]9%10%11[B]%12%1345[BH]459[BH]9%14%12[BH]%126%13[BH]6%137[BH]78%10[BH]8%114[BH]459[BH]%14%126[BH]%13784)(C(C)(C)C)C(C)(C)C)[Cl]1)[P](C(C)(C)C)(C(C)(C)C)[C]1245[CH]678[B]9%1031[BH]136[BH]6%119[BH]92%10[BH]2%104[BH]457[BH]581[BH]136[BH]%1192[BH]%10451
• 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: 10.6627 ± 0.0008 Å
• b: 14.668 ± 0.0012 Å
• c: 14.6944 ± 0.0011 Å
• α: 102.288 ± 0.002°
• β: 109.124 ± 0.001°
• γ: 107.29 ± 0.001°
• Cell volume: 1946.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No