Information card for entry 1565428

Structure parameters

• Formula: C16 H23 B10 N O
• Calculated formula: C16 H23 B10 N O
• SMILES: O=C(c1ccccc1)C[B]1234[C]567(c8ncccc8)[C]89%10(C)[BH]%1126[BH]269[BH]9%12%10[BH]%1078[BH]715[BH]19%10[BH]537[BH]4%112[BH]6%1215
• 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: 10.075 ± 0.002 Å
• b: 10.417 ± 0.002 Å
• c: 19.182 ± 0.004 Å
• α: 90°
• β: 102.788 ± 0.003°
• γ: 90°
• Cell volume: 1963.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0741
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No