Information card for entry 4031116

Structure parameters

• Formula: C39 H54 F3 O3 P Pd S
• Calculated formula: C39 H54 F3 O3 P Pd S
• SMILES: [Pd]123([P](c4c([c]51c(cc(cc5C(C)C)C(C)C)C(C)C)cccc4)(C(C)(C)C)C(C)(C)C)C[CH]2=[CH]3c1ccccc1.C(S(=O)(=O)[O-])(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: 17.8856 ± 0.0014 Å
• b: 14.336 ± 0.0011 Å
• c: 31.032 ± 0.003 Å
• α: 90°
• β: 97.703 ± 0.002°
• γ: 90°
• Cell volume: 7885.1 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No