Information card for entry 4101645

Structure parameters

• Formula: C42 H38 Cl4 O12 P2 Pd2 S4
• Calculated formula: C42 H38 Cl4 O12 P2 Pd2 S4
• SMILES: [O]1=S2(c3c([P]4(c5c(ccc(c5)C)S(=O)(=O)O[Pd]14OS1(c4c([P]5([Pd](O2)([O]=1)OS(=O)(=O)c1c5cc(cc1)C)c1ccccc1)cc(cc4)C)=O)c1ccccc1)cc(cc3)C)=O.C(Cl)Cl.C(Cl)Cl
• Title of publication: Self-assembled tetranuclear palladium catalysts that produce high molecular weight linear polyethylene.
• Authors of publication: Shen, Zhongliang; Jordan, Richard F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Journal issue: 1
• Pages of publication: 52 - 53
• a: 9.764 ± 0.005 Å
• b: 14.101 ± 0.007 Å
• c: 18.639 ± 0.007 Å
• α: 90°
• β: 110.23 ± 0.02°
• γ: 90°
• Cell volume: 2408 ± 2 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: 0.0682
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No