Information card for entry 7131104

Structure parameters

• Formula: C36 H37 B10 N
• Calculated formula: C36 H37 B10 N
• SMILES: n1c(C[C]2345[CH]678[B]9%102(C=C(c2ccccc2)c2ccccc2)[BH]2%113[BH]3%124[B]456(C=C(c5ccccc5)c5ccccc5)[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)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: 10.3274 ± 0.0002 Å
• b: 10.6035 ± 0.0002 Å
• c: 16.1496 ± 0.0003 Å
• α: 85.701 ± 0.001°
• β: 81.211 ± 0.001°
• γ: 68.369 ± 0.001°
• Cell volume: 1624.31 ± 0.05 ų
• Cell temperature: 181 ± 2 K
• Ambient diffraction temperature: 180.78 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: 0.0575
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No