Information card for entry 4124160

Structure parameters

• Formula: C16 H20 B10 F N
• Calculated formula: C16 H20 B10 F N
• SMILES: N1([C@H]2[C]3456[C]789([C@H]2c2ccccc12)[BH]123[BH]3%107[BH]7%118[BH]849[BH]49%11[BH]%11%107[BH]723[BH]251[BH]684[BH]9%1172)c1ccc(cc1)F.N1([C@@H]2[C]3456[C]789([C@@H]2c2ccccc12)[BH]123[BH]3%107[BH]7%118[BH]849[BH]49%11[BH]%11%107[BH]723[BH]251[BH]684[BH]9%1172)c1ccc(cc1)F
• Title of publication: Dearomative [2 + 2] Cycloaddition and Formal C-H Insertion Reaction of o-Carboryne with Indoles: Synthesis of Carborane-Functionalized Heterocycles.
• Authors of publication: Zhao, Da; Zhang, Jiji; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 29
• Pages of publication: 9423 - 9428
• a: 8.183 ± 0.0007 Å
• b: 10.8698 ± 0.0009 Å
• c: 11.361 ± 0.0009 Å
• α: 81.46 ± 0.002°
• β: 75.361 ± 0.002°
• γ: 73.663 ± 0.002°
• Cell volume: 934.99 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No