Information card for entry 4088421

Structure parameters

• Formula: C27 H21 Cu Fe I N O
• Calculated formula: C27 H21 Cu Fe I N O
• SMILES: I[Cu]12[N]3=C(OC[C@@H]3c3ccccc3)c3c([C]2#[C]1[c]12[Fe]456789%10([cH]1[cH]4[cH]5[cH]26)[cH]1[cH]%10[cH]9[cH]8[cH]71)cccc3
• 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: 9.5006 ± 0.0012 Å
• b: 13.0647 ± 0.0016 Å
• c: 19.113 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2372.4 ± 0.5 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: 0.0637
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No