Information card for entry 1567053

Structure parameters

• Formula: C28 H37 B11 N2
• Calculated formula: C28 H37 B11 N2
• SMILES: [B]1(c2ccccc2c2ccccc12)([C]1234[C]567(C)[BH]892[BH]2%101[BH]1%11%12[BH]%13%14%15[BH]35([BH]36%13[BH]579[BH]821[BH]%11%1435)[BH]4%10%12%15)[n]1ccc(N(C)C)cc1.c1ccccc1
• 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: 13.6036 ± 0.0003 Å
• b: 13.3357 ± 0.0002 Å
• c: 16.4811 ± 0.0002 Å
• α: 90°
• β: 96.337 ± 0.002°
• γ: 90°
• Cell volume: 2971.63 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No