Information card for entry 1540489

Structure parameters

• Formula: C38 H44 F12 N O3 P3 Pd
• Calculated formula: C38 H44 F12 N O3 P3 Pd
• SMILES: [Pd]1([P](c2ccccc2P(=[O]1)(C(C)(C)C)C(C)(C)C)(c1c(cccc1)C(F)(F)F)c1c(cccc1)C(F)(F)F)([n]1ccccc1)C(CC)C(=O)OC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ligand-controlled insertion regioselectivity accelerates copolymerisation of ethylene with methyl acrylate by cationic bisphosphine monoxide‒palladium catalysts
• Authors of publication: Mitsushige, Yusuke; Carrow, Brad P.; Ito, Shingo; Nozaki, Kyoko
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 737
• a: 14.361 ± 0.003 Å
• b: 22.678 ± 0.005 Å
• c: 25.532 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8315 ± 3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No