Information card for entry 1565426

Structure parameters

• Formula: C16 H22 B9 N O
• Calculated formula: C16 H22 B9 N O
• SMILES: O=C(C1[n+]2c([C]345[C]67(C)[BH]895[BH]5%104[BH]413[BH]13%11[H][BH]%1273[BH]369[BH]68%10[BH]541[BH]%11%1236)cccc2)c1ccccc1
• 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: 12.6535 ± 0.0005 Å
• b: 21.2265 ± 0.0009 Å
• c: 15.7104 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4219.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No