Information card for entry 4076449

Structure parameters

• Common name: JMM02053
• Chemical name: JMM02053
• Formula: C68 H52 B2 Cl2 F30 Ir2 N4
• Calculated formula: C68 H52 B2 Cl2 F30 Ir2 N4
• SMILES: [B-](C)(c1c(F)c(c(c(F)c1F)F)F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F.[c]12([c]3(C)[Ir]4561(=C1N(C=CN1C)C)([c]3([c]4([c]25C)C)C)[Cl][Ir]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(=C1N(C=CN1C)C)[Cl]6)C.[B-](C)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: C‒H Bond Activation by Cationic Iridium(III) NHC Complexes: A Combined Experimental and Computational Study
• Authors of publication: Meredith, Joseph M.; Robinson, Robert; Goldberg, Karen I.; Kaminsky, Werner; Heinekey, D. Michael
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1879
• a: 12.1212 ± 0.0004 Å
• b: 12.4125 ± 0.0007 Å
• c: 13.5343 ± 0.0007 Å
• α: 64.004 ± 0.002°
• β: 68.406 ± 0.002°
• γ: 72.179 ± 0.0017°
• Cell volume: 1676.1 ± 0.14 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No