Information card for entry 4063456

Structure parameters

• Formula: C18 H29 F3 N2 O4 Pd S
• Calculated formula: C18 H29 F3 N2 O4 Pd S
• SMILES: [Pd]123([N](C)(C)CC[N]1(C)C)[C](c1c(O)cccc1)(=[CH2]2)C3(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Carbopalladation of Maleate and Fumarate Esters and 1,1-Dimethylallene with Ortho-Substituted Aryl Palladium Complexes
• Authors of publication: Vicente, José; Abad, José Antonio; López-Sáez, María-José; Jones, Peter G.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 2
• Pages of publication: 409
• a: 8.4184 ± 0.0006 Å
• b: 17.7346 ± 0.0011 Å
• c: 15.4582 ± 0.0011 Å
• α: 90°
• β: 105.713 ± 0.004°
• γ: 90°
• Cell volume: 2221.6 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1032
• 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