Information card for entry 4064343

Structure parameters

• Formula: C42 H48 O8 Pd2 S4
• Calculated formula: C42 H48 O8 Pd2 S4
• SMILES: CC1=[O][Pd]2([C@@H](COC(=O)C)C[C@@]3(c4ccc5ccccc5c4)[S]2CCCS3)OC(C)=[O][Pd]2([C@@H](COC(=O)C)C[C@@]3(c4ccc5ccccc5c4)[S]2CCCS3)O1.CC1=[O][Pd]2([C@H](COC(=O)C)C[C@]3(c4ccc5ccccc5c4)[S]2CCCS3)OC(C)=[O][Pd]2([C@H](COC(=O)C)C[C@]3(c4ccc5ccccc5c4)[S]2CCCS3)O1
• Title of publication: Sulfur-Directed Olefin Oxidations: Observation of Divergent Reaction Mechanisms in the Palladium-Mediated Acetoxylation of Unsaturated Thioacetals
• Authors of publication: Mann, Sam E.; Aliev, Abil E.; Tizzard, Graham J.; Sheppard, Tom D.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 1772
• a: 10.5337 ± 0.0002 Å
• b: 15.8864 ± 0.0004 Å
• c: 17.3577 ± 0.0003 Å
• α: 66.569 ± 0.001°
• β: 87.337 ± 0.001°
• γ: 71.001 ± 0.001°
• Cell volume: 2508.42 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No