Information card for entry 4123867

Structure parameters

• Common name: Complex_3
• Formula: C82 H70 Cl2 F24 Ir2 N4 Si2
• Calculated formula: C82 H70 Cl2 F24 Ir2 N4 Si2
• SMILES: c1c(cc2ccc3cc(c[n]4c3c2[n]1[IrH]14([Si](CC)(CC)CC)[Cl][Ir]3([n]2cc(cc4ccc5cc(c[n]3c5c24)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)([Si](CC)(CC)CC)(Cl)[H]1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Iridium-Catalyzed Borylation of Primary Benzylic C-H Bonds without a Directing Group: Scope, Mechanism, and Origins of Selectivity.
• Authors of publication: Larsen, Matthew A.; Wilson, Conner V.; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 26
• Pages of publication: 8633 - 8643
• a: 14.6296 ± 0.0008 Å
• b: 15.6188 ± 0.0009 Å
• c: 19.3733 ± 0.001 Å
• α: 112.514 ± 0.003°
• β: 91.809 ± 0.003°
• γ: 96.229 ± 0.003°
• Cell volume: 4052.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No