Information card for entry 4108168

Structure parameters

• Formula: C20 H33 F6 O8.5 P2 Pd S2
• Calculated formula: C20 H33 F6 O8.5 P2 Pd S2
• SMILES: [Pd]1([P]2(CC[P]31C1CCCC3CCC1)C1CCCC2CCC1)([OH2])[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
• Title of publication: Pd(I) Phosphine Carbonyl and Hydride Complexes Implicated in the Palladium-Catalyzed Oxo Process
• Authors of publication: Miguel Baya; Jennifer Houghton; Denes Konya; Yohan Champouret; Jean-Claude Daran; Karina Q. Almeida Leñero; Lodewijk Schoon; Wilhelmus P. Mul; A. Bart van Oort; Nicolaas Meijboom; Eite Drent; A. Guy Orpen; Rinaldo Poli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 10612 - 10624
• a: 44.5742 ± 0.0018 Å
• b: 11.356 ± 0.0007 Å
• c: 23.1131 ± 0.0012 Å
• α: 90°
• β: 100.165 ± 0.004°
• γ: 90°
• Cell volume: 11515.9 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No