Information card for entry 4078015

Structure parameters

• Formula: C40 H37 Cl3 O6 P2 Pd S
• Calculated formula: C40 H37 Cl3 O6 P2 Pd S
• SMILES: C[Pd]1(OS(=O)(=O)c2c(cccc2)[P]1(c1ccccc1OC)c1ccccc1OC)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
• 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: 14.2186 ± 0.0005 Å
• b: 10.622 ± 0.0005 Å
• c: 29.5485 ± 0.0012 Å
• α: 90°
• β: 115.328 ± 0.003°
• γ: 90°
• Cell volume: 4033.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No