Information card for entry 7710620

Structure parameters

• Formula: C18 H36 B11 N O
• Calculated formula: C18 H36 B11 N O
• SMILES: O=Cc1ccc(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: 9.4648 ± 0.001 Å
• b: 11.1951 ± 0.0012 Å
• c: 12.0223 ± 0.0013 Å
• α: 94.711 ± 0.004°
• β: 92.228 ± 0.004°
• γ: 107.742 ± 0.004°
• Cell volume: 1206.4 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No