Information card for entry 4081146

Structure parameters

• Common name: [(Fc-NHC)2Ir(COD)][Ir(COD)Cl]
• Formula: C62 H72 Cl2 Fe2 Ir2 N4
• Calculated formula: C62 H72 Cl2 Fe2 Ir2 N4
• SMILES: C1(N(C=CN1C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)c1c(cc(cc1C)C)C)=[Ir]123([CH]4CC[CH]2=[CH]1CC[CH]3=4)=C1N(C=CN1C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)c1c(cc(cc1C)C)C.[CH]12=[CH]3CC[CH]4[Ir]13(Cl)([CH]=4CC2)Cl
• Title of publication: Cationic Iridium Complexes Containing Anionic Iridium Counterions Supported by Redox-Active N-Heterocyclic Carbenes
• Authors of publication: Arumugam, Kuppuswamy; Chang, Jinho; Lynch, Vincent M.; Bielawski, Christopher W.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4334
• a: 24.1836 ± 0.0012 Å
• b: 24.1836 ± 0.0012 Å
• c: 10.5165 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6150.5 ± 0.5 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No