Information card for entry 4071237

Structure parameters

• Formula: C54 H46 Cl2 F6 O1.5 P3 Pd
• Calculated formula: C54 H46 Cl2 F6 O1.5 P3 Pd
• Title of publication: Palladium-Catalyzed Deallylation of Allyl Ethers with a Xanthene Phosphole Ligand. Experimental and DFT Mechanistic Studies
• Authors of publication: Mora, Guilhem; Piechaczyk, Olivier; Le Goff, Xavier F.; Le Floch, Pascal
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 2565
• a: 34.86 ± 0.001 Å
• b: 15.184 ± 0.001 Å
• c: 23.014 ± 0.001 Å
• α: 90°
• β: 126.804 ± 0.001°
• γ: 90°
• Cell volume: 9753.7 ± 0.8 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No