Information card for entry 1568672

Structure parameters

• Formula: C30 H31 B2 Br2 N O
• Calculated formula: C30 H31 B2 Br2 N O
• SMILES: Br[B]1(Br)OB2c3cccc4c3c(c3c2c2[N]1(CCCc2cc3)CC(C)(C)C)ccc4.c1ccccc1
• Title of publication: Amides as modifiable directing groups in electrophilic borylation.
• Authors of publication: Iqbal, Saqib A.; Uzelac, Marina; Nawaz, Ismat; Wang, Zhongxing; Jones, T. Harri; Yuan, Kang; Millet, Clement R. P.; Nichol, Gary S.; Chotana, Ghayoor Abbas; Ingleson, Michael J.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3865 - 3872
• a: 9.8358 ± 0.0001 Å
• b: 11.6082 ± 0.0001 Å
• c: 22.5888 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2579.1 ± 0.04 ų
• Cell temperature: 119.99 ± 0.17 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No