Information card for entry 1557400

Structure parameters

• Formula: C22 H26 B Br O2
• Calculated formula: C22 H26 B Br O2
• SMILES: Br/C(=C(c1ccc(cc1)C)\B1OC(C)(C(O1)(C)C)C)c1ccc(cc1)C
• 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: 20.7096 ± 0.0003 Å
• b: 6.4384 ± 0.0001 Å
• c: 15.5735 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2076.52 ± 0.05 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No