Information card for entry 4079049

Structure parameters

• Formula: C46 H30 F12 O4 P2 Pd2
• Calculated formula: C46 H30 F12 O4 P2 Pd2
• SMILES: [Pd]12([P](c3c([Pd]4([P](c5c1cccc5)(c1ccccc1)c1ccccc1)[O]=C(C(F)(F)F)C=C(O4)C(F)(F)F)cccc3)(c1ccccc1)c1ccccc1)OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F
• Title of publication: Dinuclear Palladium(II) and -(III) Compounds with O,O-Chelating Ligands. Room-Temperature Direct 2-Phenylation of 1-Methylindole
• Authors of publication: Ibáñez, Susana; Estevan, Francisco; Hirva, Pipsa; Sanaú, Mercedes; Úbeda, M Angeles
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8098
• a: 12.7 ± 0.0002 Å
• b: 13.667 ± 0.0002 Å
• c: 13.797 ± 0.0003 Å
• α: 87.295 ± 0.0012°
• β: 81.337 ± 0.0011°
• γ: 70.828 ± 0.0012°
• Cell volume: 2236.12 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No