Information card for entry 4123013

Structure parameters

• Formula: C20 H42 F6 O7 P2 Pd S2
• Calculated formula: C20 H42 F6 O7 P2 Pd S2
• SMILES: CC(C)(C)[P]1(C(C)(C)C)CC[P](C(C)(C)C)(C(C)(C)C)[Pd]1([OH2])OS(=O)(=O)C(F)(F)F.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: 11.204 ± 0.0005 Å
• b: 15.3731 ± 0.0007 Å
• c: 19.3918 ± 0.0008 Å
• α: 90°
• β: 118.028 ± 0.003°
• γ: 90°
• Cell volume: 2948.3 ± 0.2 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: 0.0327
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No