Information card for entry 4513219

Structure parameters

• Formula: C43 H38 N O3.5 P Pd S
• Calculated formula: C43 H38 N O3.5 P Pd S
• Title of publication: Efficient Pd0-Catalyzed Asymmetric Activation of Primary and Secondary C‒H Bonds Enabled by Modular Binepine Ligands and Carbonate Bases
• Authors of publication: Holstein, Philipp M.; Vogler, Maria; Larini, Paolo; Pilet, Guillaume; Clot, Eric; Baudoin, Olivier
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 4300
• a: 14.5165 ± 0.0002 Å
• b: 14.5165 ± 0.0002 Å
• c: 37.1387 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7826.2 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0811
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No