Information card for entry 4065369

Structure parameters

• Formula: C34 H30 N O5 P Pd S
• Calculated formula: C34 H30 N O5 P Pd S
• SMILES: [Pd]1([P](c2ccccc2S(=O)(=O)O1)(c1cccc2c1c(OC)ccc2)c1cccc2c1c(OC)ccc2)([n]1ccccc1)C
• Title of publication: Structural Modification of Functionalized Phosphine Sulfonate-Based Palladium(II) Olefin Polymerization Catalysts
• Authors of publication: Anselment, Timo M. J.; Wichmann, Christian; Anderson, Carly E.; Herdtweck, Eberhardt; Rieger, Bernhard
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 24
• Pages of publication: 6602
• a: 18.3019 ± 0.0003 Å
• b: 15.526 ± 0.0003 Å
• c: 24.669 ± 0.0005 Å
• α: 90°
• β: 93.5722 ± 0.0009°
• γ: 90°
• Cell volume: 6996.2 ± 0.2 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No