Information card for entry 4123018

Structure parameters

• Formula: C29 H51 F3 O3 P2 Pd S
• Calculated formula: C29 H51 F3 O3 P2 Pd S
• SMILES: C1[CH]2=[CH](C)[Pd]312[P](C(C)(C)C)(C(C)(C)C)Cc1ccccc1C[P]3(C(C)(C)C)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 10.3945 ± 0.0004 Å
• b: 20.9158 ± 0.001 Å
• c: 15.8422 ± 0.0008 Å
• α: 90°
• β: 110.059 ± 0.003°
• γ: 90°
• Cell volume: 3235.3 ± 0.3 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: 0.0584
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No