Information card for entry 1568669

Structure parameters

• Formula: C12 H18 B Br2 N
• Calculated formula: C12 H18 B Br2 N
• SMILES: Br[B]1(Br)[N](CC(c2c1cccc2)(C)C)(C)C
• 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: 15.7521 ± 0.0004 Å
• b: 6.9607 ± 0.0001 Å
• c: 12.136 ± 0.0002 Å
• α: 90°
• β: 90.573 ± 0.002°
• γ: 90°
• Cell volume: 1330.59 ± 0.04 ų
• Cell temperature: 120.01 ± 0.11 K
• Ambient diffraction temperature: 120 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: 0.0344
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No