Information card for entry 4031114

Structure parameters

• Formula: C35 H54 F3 O5 P Pd S
• Calculated formula: C35 H54 F3 O5 P Pd S
• SMILES: [Pd]123([P](c4c([c]53c(cc(cc5C(C)C)C(C)C)C(C)C)c(OC)ccc4OC)(C(C)(C)C)C(C)(C)C)C[CH]1=[CH2]2.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Generating Active "L-Pd(0)" via Neutral or Cationic π-Allylpalladium Complexes Featuring Biaryl/Bipyrazolylphosphines: Synthetic, Mechanistic, and Structure-Activity Studies in Challenging Cross-Coupling Reactions.
• Authors of publication: DeAngelis, A. J.; Gildner, Peter G.; Chow, Ruishan; Colacot, Thomas J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6794 - 6813
• a: 12.9777 ± 0.001 Å
• b: 14.6182 ± 0.0011 Å
• c: 19.5826 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3715 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No