Information card for entry 4518493

Structure parameters

• Formula: C98 H140 N6 O12 P2 Pd2 S2
• Calculated formula: C98 H140 N6 O12 P2 Pd2 S2
• Title of publication: Mechanistic Studies of a Pd-Catalyzed Direct Arylation En Route to Beclabuvir: Dual Role of a Tetramethylammonium Cation and an Unusual Turnover-Limiting Step
• Authors of publication: Hang, Chao; Ramirez, Antonio; Chan, Collin; Hsiao, Yi; DelMonte, Albert J.; Simmons, Eric M.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 2460 - 2472
• a: 27.2621 ± 0.0009 Å
• b: 33.0868 ± 0.0011 Å
• c: 13.1605 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11871 ± 0.7 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No