Information card for entry 4133918

Structure parameters

• Formula: C13 H16 B F3 O2
• Calculated formula: C13 H16 B F3 O2
• SMILES: O1C(C)(C(OB1c1ccc(C(F)(F)F)cc1)(C)C)C
• Title of publication: Visible Light-Induced Borylation of C-O, C-N, and C-X Bonds.
• Authors of publication: Jin, Shengfei; Dang, Hang T.; Haug, Graham C.; He, Ru; Nguyen, Viet D.; Nguyen, Vu T.; Arman, Hadi D.; Schanze, Kirk S.; Larionov, Oleg V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 3
• Pages of publication: 1603 - 1613
• a: 8.4082 ± 0.0005 Å
• b: 8.7515 ± 0.0005 Å
• c: 10.3759 ± 0.0003 Å
• α: 107.497 ± 0.004°
• β: 105.684 ± 0.004°
• γ: 97.298 ± 0.005°
• Cell volume: 682.79 ± 0.07 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 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: 0.0867
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No