Information card for entry 4084284

Structure parameters

• Formula: C28 H24 Cl2 F6 N O3 P Pd S
• Calculated formula: C28 H24 Cl2 F6 N O3 P Pd S
• SMILES: C[Pd]1([n]2ccccc2)OS(=O)(=O)c2ccc(cc2[P]1(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F)C.C(Cl)Cl
• Title of publication: Differentiation between Chelate Ring Inversion and Aryl Rotation in a CF3-Substituted Phosphine-Sulfonate Palladium Methyl Complex
• Authors of publication: Feng, Ge; Conley, Matthew P.; Jordan, Richard F.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 17
• Pages of publication: 4486
• a: 11.412 ± 0.003 Å
• b: 16.226 ± 0.005 Å
• c: 19.195 ± 0.004 Å
• α: 90°
• β: 125.49 ± 0.011°
• γ: 90°
• Cell volume: 2894 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0709
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No