Information card for entry 4089009

Structure parameters

• Formula: C128 H148 Li4 N4 O24 P4 Pd4 S8
• Calculated formula: C128 H148 Li4 N4 O24 P4 Pd4 S8
• SMILES: [Pd]1([P]2(c3ccccc3)c3c(S(=[O][Li]45[O]=S6(=[O][Li]78[O]=S9(=O)O[Pd]([P](c%10ccccc%10)(c%10c(S(=[O]7)(=[O]4)O[Li]47[O]=S%11(=[O][Li](O6)([O]=S6(=O)O[Pd]([P](c%12ccccc%12)(c%12c%11ccc(c%12)C(C)(C)C)c%11c6ccc(c%11)C(C)(C)C)([n]6ccccc6)C)[O]=S(=[O]7)(O5)c5c([P]6([Pd]([n]7ccccc7)(OS(=[O]4)(=O)c4c6cc(cc4)C(C)(C)C)C)c4ccccc4)cc(cc5)C(C)(C)C)O8)ccc(c%10)C(C)(C)C)c4c9ccc(c4)C(C)(C)C)([n]4ccccc4)C)c4c2cc(cc4)C(C)(C)C)(=O)O1)ccc(c3)C(C)(C)C)([n]1ccccc1)C
• Title of publication: Self-Assembled Cage Structures and Ethylene Polymerization Behavior of Palladium Alkyl Complexes That Contain Phosphine-Bis(arenesulfonate) Ligands
• Authors of publication: Wei, Jia; Shen, Zhongliang; Filatov, Alexander S.; Liu, Qian; Jordan, Richard F.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 20
• Pages of publication: 3557
• a: 19.2325 ± 0.0005 Å
• b: 30.5438 ± 0.0008 Å
• c: 29.0647 ± 0.0009 Å
• α: 90°
• β: 99.758 ± 0.002°
• γ: 90°
• Cell volume: 16826.6 ± 0.8 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: 0.1784
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2144
• Weighted residual factors for all reflections included in the refinement: 0.2498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No