Information card for entry 1557404

Structure parameters

• Formula: C100 H108 B4 Br4
• Calculated formula: C100 H108 B4 Br4
• 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: 8.0182 ± 0.0003 Å
• b: 16.5443 ± 0.0007 Å
• c: 17.4491 ± 0.0008 Å
• α: 64.933 ± 0.004°
• β: 86.117 ± 0.003°
• γ: 77.027 ± 0.003°
• Cell volume: 2042.2 ± 0.17 ų
• Cell temperature: 99.8 ± 0.5 K
• Ambient diffraction temperature: 99.8 ± 0.5 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: 0.0552
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No