Information card for entry 4118248

Structure parameters

• Formula: C18 H25 B F3 N O4
• Calculated formula: C18 H25 B F3 N O4
• SMILES: FC(F)(F)c1cc(B2OC(C(O2)(C)C)(C)C)c(NC(=O)OC(C)(C)C)cc1
• Title of publication: Outer-Sphere Direction in Iridium C-H Borylation
• Authors of publication: Philipp C. Roosen; Venkata A. Kallepalli; Buddhadeb Chattopadhyay; Daniel A. Singleton; Robert E. Maleczka; Milton R. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11350 - 11353
• a: 10.699 ± 0.0011 Å
• b: 18.0954 ± 0.0019 Å
• c: 20.924 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4050.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0659
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No