Information card for entry 7710619

Structure parameters

• Formula: C18 H38 B11 N
• Calculated formula: C18 H38 B11 N
• SMILES: [N+](CC)(CC)(CC)CC.[CH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[B]5671C#Cc1ccc(cc1)C
• Title of publication: Sonogashira Coupling of the Ethynyl Monocarborane [CB11H11-12-CCH]–
• Authors of publication: Duttwyler, Simon; Liu, Fan; Chen, Tao; Zhang, Kang; Jiang, Tao; Liu, Jiyong
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 8.8067 ± 0.0002 Å
• b: 24.6376 ± 0.0008 Å
• c: 11.8907 ± 0.0004 Å
• α: 90°
• β: 106.705 ± 0.001°
• γ: 90°
• Cell volume: 2471.11 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.06
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No