Information card for entry 4130637

Structure parameters

• Formula: C19 H27 B2 F3 O5
• Calculated formula: C19 H27 B2 F3 O5
• SMILES: FC(F)(F)Oc1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C
• Title of publication: Additive- and Metal-Free, Predictably 1,2- and 1,3-Regioselective, Photoinduced Dual C-H/C-X Borylation of Haloarenes.
• Authors of publication: Mfuh, Adelphe M.; Nguyen, Vu T.; Chhetri, Bhuwan; Burch, Jessica E.; Doyle, John D.; Nesterov, Vladimir N.; Arman, Hadi D.; Larionov, Oleg V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 27
• Pages of publication: 8408 - 8411
• a: 13.1779 ± 0.0005 Å
• b: 13.6565 ± 0.0006 Å
• c: 14.0817 ± 0.0005 Å
• α: 104.079 ± 0.003°
• β: 98.934 ± 0.003°
• γ: 114.197 ± 0.004°
• Cell volume: 2146.96 ± 0.18 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No