Information card for entry 4102095

Structure parameters

• Formula: C39 H32 Cu I O P2
• Calculated formula: C39 H32 Cu I O P2
• SMILES: [Cu]1(I)[P](c2c3Oc4c(C(c3ccc2)(C)C)cccc4[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A Highly Efficient Palladium/Copper Cocatalytic System for Direct Arylation of Heteroarenes: An Unexpected Effect of Cu(Xantphos)I
• Authors of publication: Jinkun Huang; Johann Chan; Ying Chen; Christopher J. Borths; Kyle D. Baucom; Robert D. Larsen; Margaret M. Faul
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3674 - 3675
• a: 9.795 ± 0.003 Å
• b: 10.039 ± 0.003 Å
• c: 10.579 ± 0.003 Å
• α: 104.965 ± 0.004°
• β: 103.246 ± 0.005°
• γ: 117.219 ± 0.004°
• Cell volume: 817.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No