Information card for entry 7710622

Structure parameters

• Formula: C16 H35 B11 N2
• Calculated formula: C16 H35 B11 N2
• SMILES: n1ccc(C#C[B]2345[BH]678[BH]9%10%11[CH]%12%13%14[BH]%15%169[BH]9%17%12[BH]%12%18%13[BH]6%10%14[BH]58%18[BH]4%17%12[BH]3%169[BH]27%11%15)cc1.[N+](CC)(CC)(CC)CC
• 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: 17.8925 ± 0.001 Å
• b: 22.8056 ± 0.001 Å
• c: 11.5812 ± 0.0006 Å
• α: 90°
• β: 95.226 ± 0.002°
• γ: 90°
• Cell volume: 4706.1 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No