Information card for entry 4102120

Structure parameters

• Common name: TPP-I-114
• Chemical name: [(2-Nitrophenylsulfonyl)(2-(pyridine-2-yl)phenyl)amido](pyridine) palladium(II) Fluoride Dichloromethane Solvate
• Formula: C23 H19 Cl2 F N4 O4 Pd S
• Calculated formula: C23 H19 Cl2 F N4 O4 Pd S
• SMILES: [Pd]1(N(c2c(c3[n]1cccc3)cccc2)S(=O)(=O)c1ccccc1N(=O)=O)(F)[n]1ccccc1.C(Cl)Cl
• Title of publication: Mechanism of C-F Reductive Elimination from Palladium(IV) Fluorides
• Authors of publication: Takeru Furuya; Diego Benitez; Ekaterina Tkatchouk; Alexandra E. Strom; Pingping Tang; William A. Goddard; Tobias Ritter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3793 - 3807
• a: 15.2325 ± 0.0005 Å
• b: 11.9436 ± 0.0004 Å
• c: 13.976 ± 0.0005 Å
• α: 90°
• β: 101.975 ± 0.001°
• γ: 90°
• Cell volume: 2487.33 ± 0.15 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No