Information card for entry 4083790

Structure parameters

• Formula: C31.5 H34.5 B0.5 F12 Ir0.5 N0.5 P
• Calculated formula: C31.5 H34.5 B0.5 F12 Ir0.5 N0.5 P
• Title of publication: orthoC−H Activation of Haloarenes and Anisole by an Electron-Rich Iridium(I) Complex: Mechanism and Origin of Regio- and Chemoselectivity. An Experimental and Theoretical Study
• Authors of publication: Ben-Ari, Eyal; Cohen, Revital; Gandelman, Mark; Shimon, Linda J. W.; Martin, Jan M. L.; Milstein, David
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 3190
• a: 13.587 ± 0.0019 Å
• b: 13.587 ± 0.0019 Å
• c: 35.221 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6502 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No