Information card for entry 4086628

Structure parameters

• Formula: C36 H43 B F4 Fe I Ir N4
• Calculated formula: C36 H43 B F4 Fe I Ir N4
• SMILES: [Ir]123(I)(=C4N(c5c(N4CCCC)cc4n(c([n+](c4c5)C)[c]45[cH]6[Fe]789%10%11%124([cH]5[cH]8[cH]67)[cH]4[cH]%10[cH]%12[cH]9[cH]%114)C)CCCC)[CH]4=[CH]3CC[CH]2=[CH]1CC4.[B](F)(F)(F)[F-]
• Title of publication: Ferrocenyl-Imidazolylidene Ligand for Redox-Switchable Gold-Based Catalysis. A Detailed Study on the Redox-Switching Abilities of the Ligand
• Authors of publication: Ibáñez, Susana; Poyatos, Macarena; Dawe, Louise N.; Gusev, Dmitry; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 16
• Pages of publication: 2747
• a: 18.7844 ± 0.0007 Å
• b: 10.9697 ± 0.0003 Å
• c: 18.5044 ± 0.0006 Å
• α: 90°
• β: 104.285 ± 0.004°
• γ: 90°
• Cell volume: 3695.1 ± 0.2 ų
• Cell temperature: 200 ± 0.14 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No