Information card for entry 1557405

Structure parameters

• Formula: C62 H56 B2 Br2
• Calculated formula: C62 H56 B2 Br2
• 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: 9.836 ± 0.002 Å
• b: 10.894 ± 0.002 Å
• c: 14.514 ± 0.003 Å
• α: 82.02 ± 0.03°
• β: 73.02 ± 0.03°
• γ: 71.06 ± 0.03°
• Cell volume: 1405.2 ± 0.6 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No