Information card for entry 4031113

Structure parameters

• Formula: C34 H50 Cl O2 P Pd
• Calculated formula: C34 H50 Cl O2 P Pd
• SMILES: [Pd]12(Cl)([P](C3CCCCC3)(C3CCCCC3)c3c(cccc3)c3c(OC(C)C)cccc3OC(C)C)C[CH]1=[CH]2C
• 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: 11.31 ± 0.0017 Å
• b: 17.578 ± 0.003 Å
• c: 17.184 ± 0.003 Å
• α: 90°
• β: 102.713 ± 0.002°
• γ: 90°
• Cell volume: 3332.6 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No