Information card for entry 4081231

Structure parameters

• Formula: C52 H62 Cl2 Li2 O12 P2 Pd2 S2
• Calculated formula: C52 H62 Cl2 Li2 O12 P2 Pd2 S2
• SMILES: [Cl]1[Pd]2(C)OS(c3c(cccc3)[P]2(c2c(OC)cccc2)c2c(OC)cccc2)(=[O]2)=[O][Li]3([O]=C(C)C)[Cl][Pd]4(C)OS(c5c(cccc5)[P]4(c4c(OC)cccc4)c4c(OC)cccc4)(=[O]3)=[O][Li]12[O]=C(C)C
• Title of publication: Electronic Influences in Phosphinesulfonato Palladium(II) Polymerization Catalysts
• Authors of publication: Wucher, Philipp; Goldbach, Verena; Mecking, Stefan
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 16
• Pages of publication: 4516
• a: 15.4219 ± 0.0007 Å
• b: 12.9147 ± 0.0007 Å
• c: 15.6951 ± 0.0008 Å
• α: 90°
• β: 114.859 ± 0.003°
• γ: 90°
• Cell volume: 2836.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No