Information card for entry 1565424

Structure parameters

• Formula: C16 H28 B10 Br N O
• Calculated formula: C16 H28 B10 Br N O
• SMILES: BrC1(C(=O)C[B]2345[C]678([C]9%10%11(C)[BH]%1226[BH]26%10[BH]%104%12[BH]4%125[BH]537[BH]389[BH]745[BH]%1123[BH]6%10%127)c2ncccc2)CCCCC1
• 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: 7.829 Å
• b: 29.804 Å
• c: 9.584 Å
• α: 90°
• β: 93.06°
• γ: 90°
• Cell volume: 2233.1 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.1473
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2705
• Weighted residual factors for all reflections included in the refinement: 0.3114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No