Information card for entry 1558959

Structure parameters

• Formula: C13 H24 B10
• Calculated formula: C13 H24 B10
• SMILES: [C]12345[C]678(CC(C1)CCc1ccccc1)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
• Title of publication: Magnesium-Mediated sp3 C-H Activation in Cascade Cyclization of 1-Arylethynyl-2-Alkyl-o-Carboranes: Efficient Synthesis of Carborane-Fused Cyclopentanes
• Authors of publication: Zhang, Jie; Tang, Cen; Xie, Zuowei
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 18.2149 ± 0.0007 Å
• b: 8.1437 ± 0.0004 Å
• c: 12.0108 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1781.64 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No