Information card for entry 1543321

Structure parameters

• Formula: C5 H14 B10
• Calculated formula: C5 H14 B10
• SMILES: [CH]1234[C]567(C)[BH]891[B]1%102(C#C)[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121
• 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: 12.1726 ± 0.001 Å
• b: 7.9214 ± 0.0006 Å
• c: 12.7226 ± 0.001 Å
• α: 90°
• β: 112.682 ± 0.005°
• γ: 90°
• Cell volume: 1131.89 ± 0.16 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: 0.1485
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.398
• Weighted residual factors for all reflections included in the refinement: 0.4253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.679
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No