Information card for entry 4123017

Structure parameters

• Formula: C13 H26 F6 O6 P2 Pd S2
• Calculated formula: C13 H26 F6 O6 P2 Pd S2
• SMILES: CC[P]1(CC)CCC[P](CC)(CC)[Pd]1(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: A Comprehensive Mechanistic Picture of the Isomerizing Alkoxycarbonylation of Plant Oils
• Authors of publication: Roesle, Philipp; Caporaso, Lucia; Schnitte, Manuel; Goldbach, Verena; Cavallo, Luigi; Mecking, Stefan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141121132036004
• a: 14.3747 ± 0.0007 Å
• b: 9.705 ± 0.0003 Å
• c: 17.8111 ± 0.0009 Å
• α: 90°
• β: 112.703 ± 0.004°
• γ: 90°
• Cell volume: 2292.24 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No