Information card for entry 4133933

Structure parameters

• Formula: C5 H5 B F4 K N O
• Calculated formula: C5 H5 B F4 K N O
• SMILES: c1c(F)cc([B](F)(F)F)cn1.[K+].O
• 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: 8.5562 ± 0.0003 Å
• b: 13.8694 ± 0.0006 Å
• c: 6.9835 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 828.73 ± 0.06 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 7
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No