Information card for entry 1543322

Structure parameters

• Formula: C10 H26 B20
• Calculated formula: C10 H26 B20
• SMILES: [C]1234([CH]567[BH]891[B]1%105(C#CC#C[B]5%11%12%13[CH]%14%15%16[C]%17%18%19(C)[BH]%205%14[BH]5%14%18[BH]%18%12%20[BH]%12%20%13[BH]%13%11%15[BH]%11%16%17[BH]%15%12%13[BH]%195%11[BH]%14%18%20%15)[BH]5%119[BH]928[BH]283[BH]3%12%13[BH]15([BH]%11923)[BH]6%10%12[BH]478%13)C
• Title of publication: Palladium catalyzed regioselective B‒C(sp) coupling via direct cage B‒H activation: synthesis of B(4)-alkynylated o-carboranes
• Authors of publication: Quan, Yangjian; Tang, Cen; Xie, Zuowei
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5838
• a: 6.818 ± 0.0007 Å
• b: 13.8572 ± 0.0013 Å
• c: 11.6193 ± 0.0012 Å
• α: 90°
• β: 91.186 ± 0.007°
• γ: 90°
• Cell volume: 1097.54 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1478
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2401
• Weighted residual factors for all reflections included in the refinement: 0.2737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No