Information card for entry 4081145

Structure parameters

• Common name: [(Fc-NHC)2Ir(COD)][Cl]
• Formula: C55 H62 Cl3 Fe2 Ir N4 O
• Calculated formula: C55 H62 Cl3 Fe2 Ir N4 O
• 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: 17.991 ± 0.01 Å
• b: 10.641 ± 0.006 Å
• c: 26.749 ± 0.015 Å
• α: 90 ± 0°
• β: 92.6051 ± 0.0095°
• γ: 90 ± 0°
• Cell volume: 5116 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No