Information card for entry 4506121

Structure parameters

• Formula: C58 H61 B F15 O4 P Pd S
• Calculated formula: C58 H61 B F15 O4 P Pd S
• SMILES: [B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)[O]=S1(c2ccc(cc2[P](c2cc(cc(c2)C(C)(C)C)C(C)(C)C)(c2cc(cc(c2)C(C)(C)C)C(C)(C)C)[Pd](C)([O](CC)CC)O1)C)=O
• Title of publication: Enhancement of Chain Growth and Chain Transfer Rates in Ethylene Polymerization by (Phosphine-sulfonate)PdMe Catalysts by Binding of B(C6F5)3to the Sulfonate Group
• Authors of publication: Cai, Zhengguo; Shen, Zhongliang; Zhou, Xiaoyuan; Jordan, Richard F.
• Journal of publication: ACS Catalysis
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 1187
• a: 36.529 ± 0.007 Å
• b: 13.21 ± 0.002 Å
• c: 24.939 ± 0.005 Å
• α: 90°
• β: 100.456 ± 0.005°
• γ: 90°
• Cell volume: 11834 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No