Information card for entry 4110915

Structure parameters

• Formula: C26 H49 B F4 Ir N O3.5 P2
• Calculated formula: C26 H49 B F4 Ir N O3.5 P2
• Title of publication: Selective sp3 C-H Activation of Ketones at the β Position by Ir(I). Origin of Regioselectivity and Water Effect
• Authors of publication: Moran Feller; Amir Karton; Gregory Leitus; Jan M. L. Martin; David Milstein
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12400 - 12401
• a: 9.272 ± 0.0019 Å
• b: 11.005 ± 0.002 Å
• c: 17.211 ± 0.003 Å
• α: 85.42 ± 0.03°
• β: 83.28 ± 0.03°
• γ: 78.76 ± 0.03°
• Cell volume: 1707.7 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No