Information card for entry 1568425

Structure parameters

• Formula: C30 H29 O4 P Pd S
• Calculated formula: C30 H29 O4 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: 10.1765 ± 0.0004 Å
• b: 28.3513 ± 0.0011 Å
• c: 9.7423 ± 0.0004 Å
• α: 90°
• β: 106.951 ± 0.001°
• γ: 90°
• Cell volume: 2688.7 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No