Information card for entry 4078014

Structure parameters

• Formula: C33 H48 O6 P2 Pd S
• Calculated formula: C33 H48 O6 P2 Pd S
• SMILES: C[Pd]1(OS(=O)(=O)c2c(cccc2)[P]1(c1c(cccc1)OC)c1c(cccc1)OC)[O]=P(CCCC)(CCCC)CCCC
• Title of publication: Limits of Activity: Weakly Coordinating Ligands in Arylphosphinesulfonato Palladium(II) Polymerization Catalysts
• Authors of publication: Neuwald, Boris; Ölscher, Franz; Göttker-Schnetmann, Inigo; Mecking, Stefan
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3128
• a: 12.0993 ± 0.0008 Å
• b: 12.0348 ± 0.0008 Å
• c: 13.4363 ± 0.0008 Å
• α: 77.079 ± 0.005°
• β: 69.231 ± 0.005°
• γ: 75.256 ± 0.005°
• Cell volume: 1749.8 ± 0.2 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: 0.0581
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No