Information card for entry 4118809

Structure parameters

• Formula: C21 H42 F6 O6 P2 Pd S2
• Calculated formula: C21 H42 F6 O6 P2 Pd S2
• SMILES: CC(C)(C)[P]1(C(C)(C)C)CCC[P](C(C)(C)C)(C(C)(C)C)[Pd]21[O]=S(C(F)(F)F)(=O)O2.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Mechanistic Features of Isomerizing Alkoxycarbonylation of Methyl Oleate
• Authors of publication: Philipp Roesle; Christoph J. Dürr; Heiko M. Möller; Luigi Cavallo; Lucia Caporaso; Stefan Mecking
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17696 - 17703
• a: 18.1681 ± 0.0006 Å
• b: 16.4128 ± 0.0007 Å
• c: 22.4646 ± 0.0008 Å
• α: 90°
• β: 116.419 ± 0.002°
• γ: 90°
• Cell volume: 5999.1 ± 0.4 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: 0.0806
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No