Information card for entry 7104763

Structure parameters

• Formula: C49 H80 B3 Ir O6 P2
• Calculated formula: C49 H80 B3 Ir O6 P2
• 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: 20.5747 ± 0.0008 Å
• b: 16.6713 ± 0.0007 Å
• c: 30.6305 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10506.5 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No