Information card for entry 1560536

Structure parameters

• Formula: C26 H62 B20 Si2
• Calculated formula: C26 H62 B20 Si2
• SMILES: [Si](C1[C]2345[C]678(C([Si](C(C)C)(C(C)C)C(C)C)=C9[C]%10%11%12%13[C]%14%15%16(C=19)[BH]19%10[BH]%10%17%14[BH]%14%18%15[BH]%15%11%16[BH]%11%16%18[BH]%18%17%14[BH]%149%10[BH]9%121[BH]%13%15%11[BH]%16%18%149)[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(C)C)(C(C)C)C(C)C
• Title of publication: Tandem [4 + 2]/[2 + 2] cycloaddition of o-carboryne with enynes: facile construction of carborane-fused tricyclics
• Authors of publication: Zhang, Jie; Xie, Zuowei
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 5616 - 5620
• a: 11.326 ± 0.002 Å
• b: 12.468 ± 0.002 Å
• c: 15.493 ± 0.003 Å
• α: 108.096 ± 0.005°
• β: 95.522 ± 0.005°
• γ: 104.001 ± 0.005°
• Cell volume: 1982.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No