Information card for entry 4031117

Structure parameters

• Formula: C51 H63 N O2 P Pd
• Calculated formula: C51 H63 N O2 P Pd
• SMILES: [Pd]1([P](c2c([c]31c(cccc3OC(C)C)OC(C)C)cccc2)(C1CCCCC1)C1CCCCC1)(n1c2ccccc2c2ccccc12)c1ccccc1.CCCCCC
• 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: 10.5192 ± 0.0002 Å
• b: 21.7942 ± 0.0005 Å
• c: 19.6037 ± 0.0005 Å
• α: 90°
• β: 91.659 ± 0.002°
• γ: 90°
• Cell volume: 4492.41 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No