Information card for entry 4079051

Structure parameters

• Formula: C48 H34 Cl6 F12 O4 P2 Pd2
• Calculated formula: C48 H34 Cl6 F12 O4 P2 Pd2
• SMILES: [Pd]12([P](c3c([Pd]4([P](c5c1cccc5)(c1ccccc1)c1ccccc1)(Cl)[O]=C(C(F)(F)F)C=C(O4)C(F)(F)F)cccc3)(c1ccccc1)c1ccccc1)(Cl)OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F.ClCCl.ClCCl
• 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: 11.91 ± 0.0003 Å
• b: 12.939 ± 0.0003 Å
• c: 18.614 ± 0.0004 Å
• α: 107.128 ± 0.0015°
• β: 101.874 ± 0.0014°
• γ: 95.847 ± 0.0015°
• Cell volume: 2641.81 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No