Information card for entry 4084281

Structure parameters

• Formula: C33 H40 F6 Na O10 P S
• Calculated formula: C33 H40 F6 Na O10 P S
• SMILES: c1(cc(C)ccc1S(=O)(=O)[O-])P(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[Na]23456[OH2]
• 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: 10.11 ± 0.002 Å
• b: 10.205 ± 0.002 Å
• c: 18.067 ± 0.004 Å
• α: 84.68 ± 0.03°
• β: 89.2 ± 0.03°
• γ: 74.64 ± 0.03°
• Cell volume: 1789.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.738
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No