Information card for entry 4518905

Structure parameters

• Formula: C22 H30 Cl2 Pd2 S2
• Calculated formula: C22 H30 Cl2 Pd2 S2
• 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: 9.3857 ± 0.0009 Å
• b: 9.9771 ± 0.0009 Å
• c: 13.2225 ± 0.0012 Å
• α: 90°
• β: 100.721 ± 0.002°
• γ: 90°
• Cell volume: 1216.57 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No