Information card for entry 4082713

Structure parameters

• Common name: AM1146
• Chemical name: AM1146
• Formula: C49 H34 B F24 Ir O2
• Calculated formula: C49 H34 B F24 Ir O2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]16782345[C]2(=[CH]1[CH]6=[CH]7C8C2=O)OC)C)C)C)C.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[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
• Title of publication: Arene Activation at Iridium Facilitates C‒O Bond Cleavage of Aryl Ethers
• Authors of publication: Miller, Alexander J. M.; Kaminsky, Werner; Goldberg, Karen I.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 5
• Pages of publication: 1245
• a: 12.0328 ± 0.0014 Å
• b: 12.045 ± 0.0013 Å
• c: 17.2216 ± 0.0018 Å
• α: 92.13 ± 0.006°
• β: 103.436 ± 0.007°
• γ: 101.014 ± 0.007°
• Cell volume: 2374.3 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No