Information card for entry 4110962

Structure parameters

• Formula: C78 H64 O2 P4 Pd
• Calculated formula: C78 H64 O2 P4 Pd
• SMILES: c12c3cccc1C(c1c(O2)c([P](c2ccccc2)([Pd]2([P]3(c3ccccc3)c3ccccc3)[P](c3c4c(ccc3)C(c3cccc([P]2(c2ccccc2)c2ccccc2)c3O4)(C)C)(c2ccccc2)c2ccccc2)c2ccccc2)ccc1)(C)C
• Title of publication: Facile Ar-CF3 Bond Formation at Pd. Strikingly Different Outcomes of Reductive Elimination from [(Ph3P)2Pd(CF3)Ph] and [(Xantphos)Pd(CF3)Ph]
• Authors of publication: Vladimir V. Grushin; William J. Marshall
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12644 - 12645
• a: 17.7357 ± 0.0013 Å
• b: 18.2365 ± 0.0013 Å
• c: 18.8081 ± 0.0013 Å
• α: 90°
• β: 97.152 ± 0.002°
• γ: 90°
• Cell volume: 6035.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No