Information card for entry 1557403

Structure parameters

• Formula: C28 H22 B Br O
• Calculated formula: C28 H22 B Br O
• SMILES: BrC1B(c2cc3c4c(ccc5c4c2c(C=1c1ccc(cc1)C(C)(C)C)cc5)ccc3)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: 16.0697 ± 0.0011 Å
• b: 19.1015 ± 0.0011 Å
• c: 7.184 ± 0.0005 Å
• α: 90°
• β: 99.697 ± 0.006°
• γ: 90°
• Cell volume: 2173.7 ± 0.2 ų
• Cell temperature: 270 ± 0.1 K
• Ambient diffraction temperature: 270 ± 0.1 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: 0.0908
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No