Information card for entry 4066168

Structure parameters

• Formula: C54.5 H61 Cu Fe I P3
• Calculated formula: C54.5 H61 Cu Fe I P3
• SMILES: Cc1ccccc1.[P]1([Cu]2([P]([c]34[Fe]56789%10%11([c]%121[cH]5[cH]6[cH]7[cH]8%12)[c]3([P]2(c1ccccc1)c1ccccc1)[cH]9[c]%10([cH]4%11)C(C)(C)C)(c1ccccc1)c1ccccc1)I)(C(C)C)C(C)C.c1(ccccc1)C
• Title of publication: Copper(I) Iodide Polyphosphine Adducts at Low Loading for Sonogashira Alkynylation of Demanding Halide Substrates: Ligand Exchange Study between Copper and Palladium
• Authors of publication: Beaupérin, Matthieu; Job, Andre; Cattey, Hélène; Royer, Sylviane; Meunier, Philippe; Hierso, Jean-Cyrille
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 2815
• a: 12.9274 ± 0.0003 Å
• b: 14.1887 ± 0.0003 Å
• c: 14.7538 ± 0.0003 Å
• α: 93.026 ± 0.001°
• β: 91.082 ± 0.001°
• γ: 112.97 ± 0.001°
• Cell volume: 2485.84 ± 0.09 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No