Information card for entry 1558960

Structure parameters

• Formula: C14 H26 B10
• Calculated formula: C14 H26 B10
• SMILES: [C]12345[C]678([C@@H]([C@H](C1)c1ccccc1)CCC)[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.[C]12345[C]678([C@H]([C@@H](C1)c1ccccc1)CCC)[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: 9.7246 ± 0.0005 Å
• b: 9.0634 ± 0.0004 Å
• c: 21.3352 ± 0.001 Å
• α: 90°
• β: 96.9612 ± 0.0015°
• γ: 90°
• Cell volume: 1866.58 ± 0.15 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: 0.0777
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No