Information card for entry 1557402

Structure parameters

• Formula: C44 H42 B2 Br2 O2
• Calculated formula: C44 H42 B2 Br2 O2
• SMILES: BrC1=C(c2ccc(cc2)C(C)(C)C)c2cc3c4c5c6c(cc(cc6cc(B1O)c25)C(C)(C)C)cc4B(C(Br)=C3c1ccc(cc1)C(C)(C)C)O
• 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: 42.071 ± 0.003 Å
• b: 29.3977 ± 0.001 Å
• c: 6.6541 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8229.7 ± 0.7 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.2404
• Weighted residual factors for all reflections included in the refinement: 0.258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No