Information card for entry 4084283

Structure parameters

• Formula: C29 H26 F6 N O3 P Pd S
• Calculated formula: C29 H26 F6 N O3 P Pd S
• SMILES: c1(cccc(C)[n]1[Pd]1(C)OS(=O)(=O)c2ccc(cc2[P]1(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F)C)C
• 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: 9.025 ± 0.005 Å
• b: 9.143 ± 0.005 Å
• c: 17.445 ± 0.009 Å
• α: 81.697 ± 0.009°
• β: 82.962 ± 0.009°
• γ: 87.266 ± 0.009°
• Cell volume: 1413 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No