Information card for entry 4110916

Structure parameters

• Formula: C28 H53 B F4 Ir N O P2
• Calculated formula: C28 H53 B F4 Ir N O P2
• SMILES: [IrH]123([P](Cc4[n]2c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[O]=C(CC3)CC.[B](F)(F)(F)[F-]
• 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: 13.372 ± 0.003 Å
• b: 10.47 ± 0.002 Å
• c: 23.018 ± 0.005 Å
• α: 90°
• β: 98.79 ± 0.03°
• γ: 90°
• Cell volume: 3184.8 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.042
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No