Information card for entry 4130726

Structure parameters

• Formula: C29 H56 B Ir N2 O2 P2
• Calculated formula: C29 H56 B Ir N2 O2 P2
• SMILES: C1c2cc(cc3C[P](C(C)C)(C(C)C)[IrH2](B4OC(C(C)(C)O4)(C)C)([P]1(C(C)C)C(C)C)[n]23)N1CCCC1
• Title of publication: Cobalt-Catalyzed C(sp(2))-H Borylation: Mechanistic Insights Inspire Catalyst Design.
• Authors of publication: Obligacion, Jennifer V.; Semproni, Scott P.; Pappas, Iraklis; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 33
• Pages of publication: 10645 - 10653
• a: 9.5 ± 0.0003 Å
• b: 17.9686 ± 0.0006 Å
• c: 10.8015 ± 0.0004 Å
• α: 90°
• β: 114.926 ± 0.001°
• γ: 90°
• Cell volume: 1672.09 ± 0.1 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0179
• Residual factor for significantly intense reflections: 0.0169
• Weighted residual factors for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No