Information card for entry 1568426

Structure parameters

• Formula: C34 H31 O2 P Pd S
• Calculated formula: C34 H31 O2 P Pd S
• 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: 9.7129 ± 0.0004 Å
• b: 11.885 ± 0.0004 Å
• c: 24.9669 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2882.12 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0173
• Residual factor for significantly intense reflections: 0.0163
• Weighted residual factors for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections included in the refinement: 0.0392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No