Information card for entry 4084944

Structure parameters

• Formula: C50 H60 Cl2 Mg O12 P4 Pd2 S2
• Calculated formula: C50 H60 Cl2 Mg O12 P4 Pd2 S2
• SMILES: C[Pd]12[Cl][Pd]3(C)[O]=S4(c5c(cc(cc5)C)[P@@]3(c3ccccc3)c3cc(ccc3P(=[O][Mg]3(Cl)(OS(c5c(cc(cc5)C)[P@@]2(c2ccccc2)c2cc(ccc2P(=[O]3)(OCC)OCC)C)(=[O]1)=O)O4)(OCC)OCC)C)=O.C[Pd]12[Cl][Pd]3(C)[O]=S4(c5c(cc(cc5)C)[P@]3(c3ccccc3)c3cc(ccc3P(=[O][Mg]3(Cl)(OS(c5c(cc(cc5)C)[P@]2(c2ccccc2)c2cc(ccc2P(=[O]3)(OCC)OCC)C)(=[O]1)=O)O4)(OCC)OCC)C)=O
• Title of publication: Lewis Acid Modification and Ethylene Oligomerization Behavior of Palladium Catalysts That Contain a Phosphine-Sulfonate-Diethyl Phosphonate Ancillary Ligand
• Authors of publication: Contrella, Nathan D.; Jordan, Richard F.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 24
• Pages of publication: 7199
• a: 11.858 ± 0.005 Å
• b: 13.105 ± 0.006 Å
• c: 21.732 ± 0.01 Å
• α: 88.644 ± 0.008°
• β: 75.041 ± 0.008°
• γ: 71.388 ± 0.007°
• Cell volume: 3086 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No