Information card for entry 1565429

Structure parameters

• Formula: C17 H25 B10 N O2
• Calculated formula: C17 H25 B10 N O2
• SMILES: O(c1c(C(=O)C[B]2345[C]678(c9ncccc9)[C]9%10%11(C)[BH]%1226[BH]263[BH]3%10%12[BH]%10%126[BH]652[BH]248[BH]479[BH]%1062[BH]%113%124)cccc1)C
• Title of publication: Metal-catalyzed B–H acylmethylation of pyridylcarboranes: access to carborane-fused indoliziniums and quinoliziniums
• Authors of publication: Cao, Hou-Ji; Wei, Xing; Sun, Fangxiang; Zhang, Xiaolei; Lu, Changsheng; Yan, Hong
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.9346 ± 0.0007 Å
• b: 33.245 ± 0.003 Å
• c: 8.0629 ± 0.0007 Å
• α: 90°
• β: 97.993 ± 0.001°
• γ: 90°
• Cell volume: 2106.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No