Information card for entry 7131106

Structure parameters

• Formula: C23 H29 B10 N
• Calculated formula: C23 H29 B10 N
• SMILES: n1c(C[C]2345[C]678(C)[BH]9%102[BH]2%113[B]3%124(C(=C\c4ccccc4)\c4ccccc4)[BH]456[BH]567[BH]789[BH]8%102[BH]2%113[BH]%1245[BH]6782)cccc1
• Title of publication: Iridium-catalyzed regioselective B(3,6)-dialkenylation or B(4)-alkenylation of <i>o</i>-carboranes <i>via</i> B-H activation and 1,2-carbon migration of alkynes.
• Authors of publication: Zhang, Huifang; Cheng, Ruofei; Qiu, Zaozao; Xie, Zuowei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 6
• Pages of publication: 740 - 743
• a: 8.1724 ± 0.0006 Å
• b: 11.9352 ± 0.001 Å
• c: 13.5589 ± 0.001 Å
• α: 108.242 ± 0.005°
• β: 94.126 ± 0.005°
• γ: 99.211 ± 0.005°
• Cell volume: 1229.31 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No