Information card for entry 4084941

Structure parameters

• Formula: C37 H47 Cl6 N O6 P2 Pd S
• Calculated formula: C37 H47 Cl6 N O6 P2 Pd S
• SMILES: C[Pd]1([n]2ccccc2)OS(=O)(=O)c2ccc(C)cc2[P@]1(c1c(ccc(C)c1)[P@](=O)(OCC)OC=C)c1ccc(cc1)C(C)(C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C[Pd]1([n]2ccccc2)OS(=O)(=O)c2ccc(C)cc2[P@@]1(c1c(ccc(C)c1)[P@@](=O)(OCC)OC=C)c1ccc(cc1)C(C)(C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 9.123 ± 0.004 Å
• b: 12.185 ± 0.006 Å
• c: 20.514 ± 0.01 Å
• α: 76.281 ± 0.007°
• β: 83.507 ± 0.007°
• γ: 84.045 ± 0.008°
• Cell volume: 2194.1 ± 1.8 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: 0.1452
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.759
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No