Information card for entry 4079045

Structure parameters

• Formula: C27 H47 O P Pd Si4
• Calculated formula: C27 H47 O P Pd Si4
• SMILES: [Pd]123([P]45C(=C(C(C(=C4[Si](C)(C)C)C)c4c5cccc4)C)[Si](C)(C)C)[CH2]=[CH]1[Si](O[Si](C)(C)[CH]2=[CH2]3)(C)C
• Title of publication: Mechanistic Investigation of the Generation of a Palladium(0) Catalyst from a Palladium(II) Allyl Complex: A Combined Experimental and DFT Study
• Authors of publication: Ortiz, Daniel; Blug, Matthias; Le Goff, Xavier-Frédéric; Le Floch, Pascal; Mézailles, Nicolas; Maître, Philippe
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 5975
• a: 9.218 ± 0.001 Å
• b: 22.874 ± 0.001 Å
• c: 16.629 ± 0.001 Å
• α: 90°
• β: 108.854 ± 0.004°
• γ: 90°
• Cell volume: 3318.1 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.049
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No