Information card for entry 4088419

Structure parameters

• Formula: C24 H23 Cu Fe I N O
• Calculated formula: C24 H23 Cu Fe I N O
• SMILES: O1C2=[N]([Cu]3(I)[C]([c]45[Fe]6789%10%11%12([cH]4[cH]6[cH]7[cH]58)[cH]4[cH]9[cH]%10[cH]%11[cH]%124)#[C]3c3ccccc23)[C@H](C1)C(C)C
• Title of publication: Unprecedented Formation of π-Copper Complexes during Sonogashira Coupling: Synthesis of a Unique, Recyclable, Ethynyl Ferrocene Derived Cu(I) Specific Ligand
• Authors of publication: Deb, Mayukh; Kumar, Dheeraj; Singh, Jatinder; Elias, Anil J.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 8
• Pages of publication: 1086
• a: 9.231 ± 0.0013 Å
• b: 13.687 ± 0.002 Å
• c: 17.612 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2225.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No