Information card for entry 4135289

Structure parameters

• Formula: C18 H32 B10
• Calculated formula: C18 H32 B10
• SMILES: [C]12345[C]678(C=C(c9c1ccc(c9)C(C)(C)C)CCCC)[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: 16.4151 ± 0.0008 Å
• b: 12.5821 ± 0.0006 Å
• c: 21.684 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4478.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No