Information card for entry 4518969

Structure parameters

• Formula: C52 H76 Cl Li N8 O4 Pd2
• Calculated formula: C52 H76 Cl Li N8 O4 Pd2
• Title of publication: Probing Catalyst Speciation in Pd-MPAAM-Catalyzed Enantioselective C(sp3)‒H Arylation: Catalyst Improvement via Destabilization of Off-Cycle Species
• Authors of publication: Hao, Wei; Bay, Katherine L.; Harris, Caleb F.; King, Daniel S.; Guzei, Ilia A.; Aristov, Michael M.; Zhuang, Zhe; Plata, R. Erik; Hill, David E.; Houk, K. N.; Berry, John F.; Yu, Jin-Quan; Blackmond, Donna G.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 11040 - 11048
• a: 22.416 ± 0.007 Å
• b: 22.416 ± 0.007 Å
• c: 24.448 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10639 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 7
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No