Information card for entry 1567059

Structure parameters

• Formula: C28 H37 B11 Br N
• Calculated formula: C28 H37 B11 Br N
• SMILES: [B@]1(c2ccccc2c2ccccc2[C@H](C1)c1ccc(Br)cc1)([C]1234[C]567(C)[BH]893[BH]3%102[BH]2%111[BH]1%12%13[BH]%146([BH]658[BH]59%10[BH]321[BH]%12%1465)[BH]47%11%13)[N]#CC(C)(C)C.[B@@]1(c2ccccc2c2ccccc2[C@@H](C1)c1ccc(Br)cc1)([C]1234[C]567(C)[BH]893[BH]3%102[BH]2%111[BH]1%12%13[BH]%146([BH]658[BH]59%10[BH]321[BH]%12%1465)[BH]47%11%13)[N]#CC(C)(C)C
• 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: 9.6639 ± 0.0002 Å
• b: 9.8598 ± 0.0002 Å
• c: 17.3492 ± 0.0003 Å
• α: 84.8 ± 0.001°
• β: 80.733 ± 0.002°
• γ: 68.625 ± 0.002°
• Cell volume: 1518.39 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No