Information card for entry 4123866

Structure parameters

• Common name: Complex_8
• Formula: C58 H75 B2 F12 Ir N2 O7 Si
• Calculated formula: C58 H75 B2 F12 Ir N2 O7 Si
• SMILES: c1c(cc2ccc3cc(c[n]4c3c2[n]1[Ir]4(B1OC(C(C)(C)O1)(C)C)(B1OC(C(C)(C)O1)(C)C)[Si](CC)(CC)CC)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C1CCCO1.C1CCCO1.C1CCCO1
• 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: 10.2242 ± 0.0003 Å
• b: 24.0986 ± 0.0008 Å
• c: 24.7021 ± 0.0008 Å
• α: 90°
• β: 100.633 ± 0.001°
• γ: 90°
• Cell volume: 5981.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No