Information card for entry 4130447

Structure parameters

• Formula: C32 H60 B Ir O4 P2
• Calculated formula: C32 H60 B Ir O4 P2
• SMILES: [IrH]123([P](Oc4c2c(O[P]3(C(C)C)C(C)C)c(cc4C(C)(C)C)C(C)(C)C)(C(C)C)C(C)C)[B]2([H]1)OC(C(O2)(C)C)(C)C
• Title of publication: High-Turnover Aromatic C-H Borylation Catalyzed by POCOP-Type Pincer Complexes of Iridium.
• Authors of publication: Press, Loren P.; Kosanovich, Alex J.; McCulloch, Billy J.; Ozerov, Oleg V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 30
• Pages of publication: 9487 - 9497
• a: 19.124 ± 0.005 Å
• b: 7.909 ± 0.002 Å
• c: 24.508 ± 0.007 Å
• α: 90°
• β: 104.134 ± 0.003°
• γ: 90°
• Cell volume: 3594.7 ± 1.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No