Information card for entry 4081212

Structure parameters

• Formula: C54 H34 Cl2 F8 O2 P2 Pd
• Calculated formula: C54 H34 Cl2 F8 O2 P2 Pd
• SMILES: C(=O)(c1ccccc1)/C=C/c1c(c(c(c(c1F)F)F)F)[P]([Pd]([P](c1c(c(c(c(c1/C=C/C(=O)c1ccccc1)F)F)F)F)(c1ccccc1)c1ccccc1)(Cl)Cl)(c1ccccc1)c1ccccc1
• Title of publication: Phosphines with Tethered Electron-Withdrawing Olefins as Ligands for Efficient Pd-Catalyzed Aryl-Alkyl Coupling
• Authors of publication: Gioria, Estefanía; Martínez-Ilarduya, Jesús M.; García-Cuadrado, Domingo; Miguel, Jesús A.; Genov, Miroslav; Espinet, Pablo
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4255
• a: 11.0505 ± 0.0002 Å
• b: 19.4514 ± 0.0003 Å
• c: 11.6614 ± 0.0002 Å
• α: 90°
• β: 107.31 ± 0.002°
• γ: 90°
• Cell volume: 2393.06 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No