Information card for entry 4517213

Structure parameters

• Formula: C58 H52 F6 O4 P4 Pd
• Calculated formula: C58 H52 F6 O4 P4 Pd
• SMILES: C1CC[P](c2ccccc2)(c2ccccc2)[Pd]2([P]1(c1ccccc1)c1ccccc1)[P](CCC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]
• Title of publication: gem-Dialkyl Effect in Diphosphine Ligands: Synthesis, Coordination Behavior, and Application in Pd-Catalyzed Hydroformylation
• Authors of publication: Tay, Dillon W. P.; Nobbs, James D.; Romain, Charles; White, Andrew J. P.; Aitipamula, Srinivasulu; van Meurs, Martin; Britovsek, George J. P.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 663
• a: 11.0969 ± 0.0003 Å
• b: 18.3586 ± 0.0005 Å
• c: 12.3866 ± 0.0003 Å
• α: 90°
• β: 94.46 ± 0.002°
• γ: 90°
• Cell volume: 2515.8 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No