Information card for entry 1565427

Structure parameters

• Formula: C19 H27 B10 N O
• Calculated formula: C19 H27 B10 N O
• SMILES: O=C(C[BH]1234[C]567([C]89%10(c%11ccc(cc%11)C)[BH]%1115[BH]152[BH]2%12%13[BH]%1441[BH]137[BH]368[BH]92([BH]%10%115%12)[BH]%13%1413)c1ncccc1)C1CC1
• 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: 11.866 ± 0.005 Å
• b: 24.03 ± 0.009 Å
• c: 24.784 ± 0.009 Å
• α: 79.345 ± 0.006°
• β: 88.967 ± 0.007°
• γ: 89.79 ± 0.007°
• Cell volume: 6944 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.3408
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.2763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No