Information card for entry 4102757

Structure parameters

• Formula: C74 H62 B Cl F24 Ir N4 Na
• Calculated formula: C74 H62 B Cl F24 Ir N4 Na
• SMILES: [IrH2](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(C)cc(C)cc1C)(=C1N(C=CN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)Cl.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+]
• Title of publication: Dehydrogenation of Saturated CC and BN Bonds at Cationic N-Heterocyclic Carbene Stabilized M(III) Centers (M = Rh, Ir)
• Authors of publication: Christina Y. Tang; Amber L. Thompson; Simon Aldridge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10578 - 10591
• a: 22.7234 ± 0.0003 Å
• b: 18.7031 ± 0.0003 Å
• c: 19.6595 ± 0.0002 Å
• α: 90°
• β: 116.051 ± 0.0007°
• γ: 90°
• Cell volume: 7506.39 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections: 0.1556
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No