Information card for entry 4102096

Structure parameters

• Formula: C47 H39 Cl2 Cu I N O P2 S
• Calculated formula: C47 H39 Cl2 Cu I N O P2 S
• 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: 10.5819 ± 0.0001 Å
• b: 21.4447 ± 0.0002 Å
• c: 19.0361 ± 0.0002 Å
• α: 90°
• β: 96.936 ± 0.001°
• γ: 90°
• Cell volume: 4288.17 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No