Information card for entry 4135288

Structure parameters

• Formula: C20 H37 B10 N O
• Calculated formula: C20 H37 B10 N O
• SMILES: N1(O/C(=C/[C]2345[C]678([BH]9%10%11[BH]%12%136[BH]627[BH]27%13[BH]%13%10%12[BH]%10%12%11[BH]389[BH]35%10[BH]462[BH]7%13%123)C)c2ccccc2)C(C)(C)CCCC1(C)C
• Title of publication: Transition-Metal-Free Cross-Coupling Reaction of Iodocarboranes with Terminal Alkynes Enabled by UV Light: Synthesis of 1-Alkynyl-<i>o</i>-Carboranes and Carborane-Fused Cyclics.
• Authors of publication: Ni, Hangcheng; Lu, Zhenpin; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 43
• Pages of publication: 18661 - 18667
• a: 26.7508 ± 0.0014 Å
• b: 8.5536 ± 0.0004 Å
• c: 25.4822 ± 0.0012 Å
• α: 90°
• β: 118.6 ± 0.0015°
• γ: 90°
• Cell volume: 5119.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No