Information card for entry 4031112

Structure parameters

• Formula: C45 H62 F3 O5 P Pd S
• Calculated formula: C45 H62 F3 O5 P Pd S
• SMILES: [Pd]123([P](c4c([c]51c(cc(cc5C(C)C)C(C)C)C(C)C)c(OC)ccc4OC)(C1CCCCC1)C1CCCCC1)C[CH]2=[CH]3c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 9.3764 ± 0.0007 Å
• b: 14.5912 ± 0.0011 Å
• c: 16.0093 ± 0.0012 Å
• α: 84.4469 ± 0.0017°
• β: 85.6663 ± 0.0018°
• γ: 87.7373 ± 0.0018°
• Cell volume: 2172.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No