Information card for entry 4079064

Structure parameters

• Formula: C48 H61 B11 O4 P2 Pd Sn
• Calculated formula: C48 H61 B11 O4 P2 Pd Sn
• SMILES: [Sn]1234([Pd]56[P](c7ccccc7)(c7ccccc7)c7c8[O]6c6c([P]5(c5ccccc5)c5ccccc5)cccc6C(C)(c8ccc7)C)[BH]567[BH]891[BH]1%105[BH]5%118[BH]829[BH]295[BH]538[BH]346[BH]471[BH]253[BH]%10%1194.C(C)(C)=O.O=C(C)C.O=C(C)C
• Title of publication: Germa- and Stanna-closo-dodecaborate in Reaction with [PdCl2(Xantphos)]: P‒C and B‒H Bond Activation
• Authors of publication: Dimmer, Jörg-Alexander; Hornung, Martin; Wütz, Tobias; Wesemann, Lars
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 20
• Pages of publication: 7044
• a: 11.5634 ± 0.0004 Å
• b: 19.6159 ± 0.0006 Å
• c: 22.5928 ± 0.0007 Å
• α: 90°
• β: 92.467 ± 0.002°
• γ: 90°
• Cell volume: 5119.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No