Information card for entry 4506120

Structure parameters

• Formula: C72 H102 O6 P2 Pd2 S2
• Calculated formula: C72 H102 O6 P2 Pd2 S2
• SMILES: c12ccc(cc1[P](c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[Pd]1(C)[O](S2(=O)=O)[Pd]2(C)[O]1S(=O)(=O)c1ccc(cc1[P]2(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C)C
• 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: 17.934 ± 0.004 Å
• b: 10.371 ± 0.002 Å
• c: 25.392 ± 0.004 Å
• α: 90°
• β: 131.536 ± 0.01°
• γ: 90°
• Cell volume: 3535.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No