Information card for entry 1560534

Structure parameters

• Formula: C26 H56 B20
• Calculated formula: C26 H56 B20
• SMILES: [C]12345[C]678(C(=C9[C@@H](C1(C)C)[C@@H]1C(C)(C)[C]%10%11%12%13[C]%14%15%16(C(=C91)CCC(C)C)[BH]19%10[BH]%10%17%11[BH]%11%18%12[BH]%12%13%14[BH]%13%14%18[BH]%18%17%11[BH]%119%10[BH]9%151[BH]%16%12%13[BH]%14%18%119)CCC(C)C)[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(=C9[C@H](C1(C)C)[C@H]1C(C)(C)[C]%10%11%12%13[C]%14%15%16(C(=C91)CCC(C)C)[BH]19%10[BH]%10%17%11[BH]%11%18%12[BH]%12%13%14[BH]%13%14%18[BH]%18%17%11[BH]%119%10[BH]9%151[BH]%16%12%13[BH]%14%18%119)CCC(C)C)[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: 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: 13.3754 ± 0.0013 Å
• b: 13.4901 ± 0.0013 Å
• c: 19.9071 ± 0.0019 Å
• α: 90°
• β: 91.104 ± 0.003°
• γ: 90°
• Cell volume: 3591.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No