Information card for entry 4063455

Structure parameters

• Formula: C42 H42 Cl2 F3 N3 O8 Pd S
• Calculated formula: C42 H42 Cl2 F3 N3 O8 Pd S
• SMILES: [Pd]([C@H](C(=O)OC)[C@H](C(=O)OC)c1c(cccc1)C=O)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl.[Pd]([C@@H](C(=O)OC)[C@@H](C(=O)OC)c1c(cccc1)C=O)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl
• 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: 11.2675 ± 0.0011 Å
• b: 11.842 ± 0.0012 Å
• c: 17.0352 ± 0.0016 Å
• α: 81.832 ± 0.005°
• β: 87.873 ± 0.005°
• γ: 76.607 ± 0.005°
• Cell volume: 2188.7 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0647
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No