Information card for entry 1557401

Structure parameters

• Formula: C14 H10 B Br3
• Calculated formula: C14 H10 B Br3
• SMILES: Br/C(=C(\B(Br)Br)c1ccccc1)c1ccccc1
• Title of publication: The synthesis of brominated-boron-doped PAHs by alkyne 1,1-bromoboration: mechanistic and functionalisation studies
• Authors of publication: Yuan, K.; Kahan, R. J.; Si, C.; Williams, A.; Kirschner, S.; Uzelac, M.; Zysman-Colman, E.; Ingleson, M. J.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 3258 - 3267
• a: 13.2781 ± 0.0003 Å
• b: 5.936 ± 0.0001 Å
• c: 18.4485 ± 0.0004 Å
• α: 90°
• β: 100.58 ± 0.002°
• γ: 90°
• Cell volume: 1429.37 ± 0.05 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No