Information card for entry 4135287

Structure parameters

• Formula: C15 H20 B10
• Calculated formula: C15 H20 B10
• SMILES: [C]1234([C]567(C#Cc8cc9ccccc9cc8)[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)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: 15.046 ± 0.0003 Å
• b: 7.8624 ± 0.0002 Å
• c: 15.3076 ± 0.0003 Å
• α: 90°
• β: 95.3224 ± 0.0012°
• γ: 90°
• Cell volume: 1803.05 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No