Information card for entry 7131105

Structure parameters

• Formula: C25 H33 B10 N
• Calculated formula: C25 H33 B10 N
• SMILES: n1c(C[C]2345[C]678(C(C)C)[BH]9%102[B]2%113(C=C(c3ccccc3)c3ccccc3)[BH]3%124[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: 10.7181 ± 0.0003 Å
• b: 18.0152 ± 0.0005 Å
• c: 13.7615 ± 0.0004 Å
• α: 90°
• β: 92.277 ± 0.002°
• γ: 90°
• Cell volume: 2655.09 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.98 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: 0.0627
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No