Information card for entry 4089007

Structure parameters

• Formula: C152.5 H196 Li4 N4 O24 P4 Pd4 S8
• Calculated formula: C152.5 H196 Li4 N4 O24 P4 Pd4 S8
• SMILES: [Pd]1([P]2(c3c(S45=[O][Li]67OS89=[O][Li]%10%11OS(=[O][Li]([O]=5)([O]=S(=O)(O1)c1c2cc(cc1)C(C)C)OS(=[O]%10)(=[O][Li](O4)([O]=8)[O]=S1(=O)O[Pd]([P](c2c1ccc(c2)C(C)C)(c1ccccc1)c1cc(ccc91)C(C)C)([n]1ccc(cc1)C(CCCC)CCCC)C)c1c([P]2([Pd]([n]4ccc(cc4)C(CCCC)CCCC)(OS(=[O]%11)(=O)c4c2cc(cc4)C(C)C)C)c2ccccc2)cc(cc1)C(C)C)(=[O]6)c1c([P]2([Pd]([n]4ccc(cc4)C(CCCC)CCCC)(OS(=O)(=[O]7)c4c2cc(cc4)C(C)C)C)c2ccccc2)cc(cc1)C(C)C)ccc(c3)C(C)C)c1ccccc1)([n]1ccc(cc1)C(CCCC)CCCC)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: 33.568 ± 0.003 Å
• b: 30.197 ± 0.002 Å
• c: 35.307 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 35789 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2374
• Weighted residual factors for all reflections included in the refinement: 0.2468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No