Information card for entry 4129625

Structure parameters

• Formula: C35 H35 B F4 Ir O3 P
• Calculated formula: C35 H35 B1.001 F4.004 Ir O3 P
• Title of publication: Origins of Regioselectivity in Iridium Catalyzed Allylic Substitution.
• Authors of publication: Madrahimov, Sherzod T.; Li, Qian; Sharma, Ankit; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 47
• Pages of publication: 14968 - 14981
• a: 9.3233 ± 0.0002 Å
• b: 13.2062 ± 0.0003 Å
• c: 25.781 ± 0.0006 Å
• α: 90°
• β: 94.118 ± 0.001°
• γ: 90°
• Cell volume: 3166.1 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.027
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No