Information card for entry 1565422

Structure parameters

• Formula: C23 H34 B10 Cl3 D N2 O3 S
• Calculated formula: C23 H34 B10 Cl3 D N2 O3 S
• SMILES: S(=O)(=O)(N1CCC(C(=O)C[B]2345[C]678(c9ncccc9)[C]9%10%11(C)[BH]%1247[BH]472[BH]29%12[BH]9%124[BH]4%13%14[BH]36([BH]8%104[BH]%112%12%14)[BH]579%13)CC1)c1ccc(cc1)C.ClC(Cl)(Cl)[2H]
• 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: 10.54 ± 0.0011 Å
• b: 12.1568 ± 0.0014 Å
• c: 14.1284 ± 0.0014 Å
• α: 71.811 ± 0.003°
• β: 76.438 ± 0.003°
• γ: 65.487 ± 0.003°
• Cell volume: 1553.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No