Information card for entry 4066167

Structure parameters

• Formula: C64.5 H65 Cu Fe I P3
• Calculated formula: C64.5 H65 Cu Fe I P3
• SMILES: Cc1ccccc1.Cc1ccccc1.[P]1([Cu]2([P]([c]34[Fe]56789%10%11([c]%121[cH]8[cH]7[c]6([cH]5%12)C(C)(C)C)[c]3([cH]%11[c]%10([cH]49)C(C)(C)C)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)I)(c1ccccc1)c1ccccc1
• 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: 13.4559 ± 0.0002 Å
• b: 18.2967 ± 0.0003 Å
• c: 23.1577 ± 0.0004 Å
• α: 90°
• β: 98.583 ± 0.001°
• γ: 90°
• Cell volume: 5637.54 ± 0.16 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No