Information card for entry 1572800

Structure parameters

• Formula: C26 H46 B31 O P
• Calculated formula: C26 H46 B31 O P
• SMILES: [P+](c1ccccc1)(c1ccccc1)(/C=C1\O[B]2([C]3456[BH]789[BH]%10%113[BH]3%127[BH]7%138[BH]8%143[BH]3%11%12[C]%1114%10[BH]146[BH]597[BH]%1381[BH]%143%114)[C]1345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%1569[BH]69%14[BH]%14%16%13[BH]%13%10%12[BH]1%14([BH]47%11%13)[BH]36%16[C]58%159[C]1345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%15%169[BH]9%17%14[BH]4%13([BH]37%10%12)[BH]359[C]4216[BH]%15%173[BH]8%11%164)c1ccccc1
• 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: 13.9904 ± 0.0002 Å
• b: 17.1121 ± 0.0002 Å
• c: 19.3321 ± 0.0002 Å
• α: 90°
• β: 109.802 ± 0.001°
• γ: 90°
• Cell volume: 4354.53 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No