Information card for entry 1572801

Structure parameters

• Formula: C33 H72 B31 O P
• Calculated formula: C33 H72 B31 O P
• SMILES: [P+](C1CCCCC1)(C1CCCCC1)(C#CO[B]1([C]2345[BH]678[BH]9%102[BH]2%11%12[BH]%13%14%15[BH]692[BH]28%14[C]637([BH]374[BH]%11%13([BH]5%10%123)[BH]%15267)[C]2345[C]6781[BH]193[BH]3%102[BH]2%11%12[BH]%13%14%15[BH]%16%172[BH]7%15([BH]69%14[BH]13%11%13)[BH]48%16[BH]5%10%12%17)[C]1234[BH]567[CH]891[BH]1%10%11[BH]%1258[BH]581[BH]1%13%14[BH]%15%105[BH]3%14([BH]27%13[BH]6%1281)[BH]49%11%15)C1CCCCC1.c1(ccccc1)C
• 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: 10.9967 ± 0.0001 Å
• b: 15.5241 ± 0.0002 Å
• c: 15.9285 ± 0.0003 Å
• α: 69.719 ± 0.001°
• β: 81.164 ± 0.001°
• γ: 78.446 ± 0.001°
• Cell volume: 2488.44 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0722
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0242
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No