Information card for entry 1567054

Structure parameters

• Formula: C23 H28 B11 Br
• Calculated formula: C23 H28 B11 Br
• SMILES: Brc1ccc([C@H]2c3c(c4ccccc4B(C2)[C]2456[C]789(C)[BH]%10%115[BH]5%124[BH]4%132[BH]2%14%15[BH]%168([BH]87%10[BH]7%11%12[BH]542[BH]%14%1687)[BH]69%13%15)cccc3)cc1
• Title of publication: Alkene insertion reactivity of a o-carboranyl-substituted 9-borafluorene
• Authors of publication: Bischof, Tobias; Guo, Xueying; Krummenacher, Ivo; Beßler, Lukas; Lin, Zhenyang; Finze, Maik; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 8.9395 ± 0.0001 Å
• b: 9.8238 ± 0.0001 Å
• c: 29.8355 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2620.15 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No