Information card for entry 7104762

Structure parameters

• Formula: C61 H86 B3 Ir N2 O6
• Calculated formula: C61 H86 B3 Ir N2 O6
• Title of publication: Pronounced effects of substituents on the iridium-catalyzed borylation of aryl C-H bonds.
• Authors of publication: Liskey, Carl W; Wei, Carolyn S; Pahls, Dale R; Hartwig, John F
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 37
• Pages of publication: 5603 - 5605
• a: 13.849 ± 0.004 Å
• b: 14.181 ± 0.004 Å
• c: 15.889 ± 0.004 Å
• α: 79.705 ± 0.004°
• β: 79.622 ± 0.004°
• γ: 74.051 ± 0.004°
• Cell volume: 2923.4 ± 1.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0709
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No