Information card for entry 4063843

Structure parameters

• Formula: C61 H76 O5 P2 Pd2 Si4
• Calculated formula: C61 H76 O5 P2 Pd2 Si4
• SMILES: C12CC(c3c(c(cc(c3)C)[P](c3ccccc3)(c3ccccc3)[Pd]345[CH]=[CH]3[Si](C)(C)O[Si]([CH]5=[CH]4)(C)C)O1)c1cc(cc(c1O2)[P](c1ccccc1)(c1ccccc1)[Pd]123[CH]=[CH]1[Si](C)(C)O[Si]([CH]3=[CH]2)(C)C)C.C(C)OCC
• 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: 12.7227 ± 0.0012 Å
• b: 16.2724 ± 0.0016 Å
• c: 17.4273 ± 0.0019 Å
• α: 101.032 ± 0.005°
• β: 106.697 ± 0.005°
• γ: 105.473 ± 0.006°
• Cell volume: 3187.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1524
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No