Information card for entry 1568424

Structure parameters

• Formula: C20 H22 O4 Pd S2
• Calculated formula: C20 H22 O4 Pd S2
• Title of publication: Mechanistic studies of the palladium-catalyzed S,O-ligand promoted C–H olefination of aromatic compounds
• Authors of publication: Naksomboon, Kananat; Gómez-Bengoa, Enrique; Mehara, Jaya; Roithová, Jana; Otten, Edwin; Fernández-Ibáñez, M. Ángeles
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2943 - 2953
• a: 9.0235 ± 0.0003 Å
• b: 10.1775 ± 0.0004 Å
• c: 11.8976 ± 0.0005 Å
• α: 81.443 ± 0.002°
• β: 73.982 ± 0.002°
• γ: 76.298 ± 0.002°
• Cell volume: 1016.25 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0347
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No