Information card for entry 4518906

Structure parameters

• Formula: C64 H96 O8 Pd4 S4
• Calculated formula: C64 H96 O8 Pd4 S4
• Title of publication: Mechanistic Study of Enantioselective Pd-Catalyzed C(sp3)‒H Activation of Thioethers Involving Two Distinct Stereomodels
• Authors of publication: Saint-Denis, Tyler G.; Lam, Nelson Y. S.; Chekshin, Nikita; Richardson, Paul F.; Chen, Jason S.; Elleraas, Jeff; Hesp, Kevin D.; Schmitt, Daniel C.; Lian, Yajing; Huh, Chan Woo; Yu, Jin-Quan
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 9738 - 9753
• a: 10.4226 ± 0.0005 Å
• b: 10.7688 ± 0.0006 Å
• c: 16.5741 ± 0.0009 Å
• α: 95.359 ± 0.001°
• β: 97.322 ± 0.001°
• γ: 110.059 ± 0.001°
• Cell volume: 1714.3 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No