Information card for entry 1572802

Structure parameters

• Formula: C26 H46 B31 O P
• Calculated formula: C26 H46 B31 O P
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)C#CO[B]1([C]2345[C]678([C]9%10%11%12[C]%13%14%151[BH]1%169[BH]9%17%11[BH]%11%18%12[BH]%12%10%13[BH]%10%13%14[BH]%14%151[BH]1%169[BH]9%13%14[BH]%11%12%10[BH]%17%1819)[BH]194[BH]4%102[BH]2%113[BH]356[BH]567[BH]781[BH]194[BH]4%10%11[BH]235[BH]6714)[C]1234[CH]567[BH]892[BH]2%101[BH]1%113[BH]346[BH]46%11[BH]%11%12%13[BH]58([BH]92%11[BH]%1014%12)[BH]736%13
• Title of publication: Structure-constraint induced increase in Lewis acidity of tris(<i>ortho</i>-carboranyl)borane and selective complexation with Bestmann ylides.
• Authors of publication: Xiang, Libo; Wang, Junyi; Matler, Alexander; Ye, Qing
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 43
• Pages of publication: 17944 - 17949
• a: 12.196 ± 0.003 Å
• b: 12.565 ± 0.003 Å
• c: 15.872 ± 0.004 Å
• α: 91.154 ± 0.008°
• β: 106.328 ± 0.009°
• γ: 117.784 ± 0.007°
• Cell volume: 2032.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0562
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No