Information card for entry 4135290

Structure parameters

• Formula: C28 H50 B20
• Calculated formula: C28 H50 B20
• SMILES: [C]12345[C]678([C@]9(C(=C1)CCCC)C=C[C@@H](C=C9)[C@H]1C=C[C@@]9([C]%10%11%12%13[C]%14%15%16(C=C9CCCC)[BH]9%17%10[BH]%10%18%14[BH]%14%19%15[BH]%15%11%16[BH]%11%16%19[BH]%19%18%14[BH]%14%17%10[BH]%10%129[BH]%13%15%11[BH]%16%19%14%10)C=C1)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
• 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: 30.0485 ± 0.0014 Å
• b: 10.8314 ± 0.0005 Å
• c: 23.7342 ± 0.0011 Å
• α: 90°
• β: 102.004 ± 0.0015°
• γ: 90°
• Cell volume: 7555.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1013
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No