Information card for entry 4076566

Structure parameters

• Formula: C58 H51 F7 O5 P2 Pd S
• Calculated formula: C58 H51 F7 O5 P2 Pd S
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[CH](=[CH]1C2c1cc(F)cc(F)c1)c1cc(F)cc(F)c1.S(=O)(=O)([O-])C(F)(F)F.O=C(C)C.O=C(C)C
• Title of publication: How Does Palladium Coordination Affect the Electrophilicities of Allyl Cations? Development of a Robust Kinetic Method for Following Reactions of [(η3-Diarylallyl)Pd(PPh3)2]+with Nucleophiles
• Authors of publication: Troshin, Konstantin; Mayer, Peter; Mayr, Herbert
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2416
• a: 10.9466 ± 0.0004 Å
• b: 12.2758 ± 0.0004 Å
• c: 21.0419 ± 0.0008 Å
• α: 76.998 ± 0.003°
• β: 76.763 ± 0.003°
• γ: 81.982 ± 0.003°
• Cell volume: 2670.32 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No