Information card for entry 4130636

Structure parameters

• Formula: C19 H27 B2 F3 O4
• Calculated formula: C19 H27 B2 F3 O4
• SMILES: O1C(C)(C(OB1c1cc(cc(c1)C(F)(F)F)B1OC(C(O1)(C)C)(C)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: 10.9964 ± 0.0006 Å
• b: 14.6674 ± 0.0005 Å
• c: 12.8154 ± 0.0006 Å
• α: 90°
• β: 92.279 ± 0.004°
• γ: 90°
• Cell volume: 2065.34 ± 0.16 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 K
• Number of distinct elements: 5
• 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: 0.0705
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No