Information card for entry 4063844

Structure parameters

• Formula: C56 H68 O4 P2 Pd2 Si4
• Calculated formula: C56 H68 O4 P2 Pd2 Si4
• SMILES: C12C(c3c(c(cc(c3)C)[P](c3ccccc3)(c3ccccc3)[Pd]345[CH](=[CH2]3)[Si](C)(C)O[Si](C)(C)[CH]4=[CH2]5)O1)c1cc(cc(c1O2)[P](c1ccccc1)(c1ccccc1)[Pd]123[CH](=[CH2]1)[Si](C)(C)O[Si](C)(C)[CH]2=[CH2]3)C
• Title of publication: Large P−P Distance Diphosphines and Their Monophosphine Analogues as Ligands in the Palladium-Catalyzed Telomerization of 1,3-Butadiene and Methanol
• Authors of publication: Tschan, Mathieu J.-L.; López-Valbuena, Josep-Maria; Freixa, Zoraida; Launay, Hélène; Hagen, Henk; Benet-Buchholz, Jordi; van Leeuwen, Piet W. N. M.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 792
• a: 16.178 ± 0.0009 Å
• b: 20.8087 ± 0.0012 Å
• c: 18.2061 ± 0.0012 Å
• α: 90°
• β: 114.239 ± 0.002°
• γ: 90°
• Cell volume: 5588.6 ± 0.6 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: 0.056
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No