Information card for entry 4133913

Structure parameters

• Formula: C22 H29 B O3
• Calculated formula: C22 H29 B O3
• SMILES: O1C(C(OB1c1ccc(cc1)C(c1ccc(OC)cc1)(C)C)(C)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: 25.9588 ± 0.0008 Å
• b: 6.6139 ± 0.0002 Å
• c: 11.2968 ± 0.0003 Å
• α: 90°
• β: 92.514 ± 0.002°
• γ: 90°
• Cell volume: 1937.67 ± 0.1 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• 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: 0.0642
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No