Information card for entry 1560532

Structure parameters

• Formula: C30 H60 B20
• Calculated formula: C30 H60 B20
• SMILES: [BH]1234[BH]567[C]89%101C(C)(C)[C@H]1[C@@H]%11C([C]%12%13%14%15[BH]%16%17%18[BH]%19%20%12[BH]%12%21%13[BH]%13%22%14[C]%14%15%18([BH]%15%18%16[BH]%16%17%19[BH]%17%20%12[BH]%12%21%13[BH]%22%14%15[BH]%18%16%17%12)C(=C%11C1=C([C]1%11%12%10[BH]%1028[BH]28%11[BH]%113%10[BH]346[BH]467[BH]591[BH]%1224[BH]8%1136)CC1CCCCC1)CC1CCCCC1)(C)C.[BH]1234[BH]567[C]89%101C(C)(C)[C@@H]1[C@H]%11C([C]%12%13%14%15[BH]%16%17%18[BH]%19%20%12[BH]%12%21%13[BH]%13%22%14[C]%14%15%18([BH]%15%18%16[BH]%16%17%19[BH]%17%20%12[BH]%12%21%13[BH]%22%14%15[BH]%18%16%17%12)C(=C%11C1=C([C]1%11%12%10[BH]%1028[BH]28%11[BH]%113%10[BH]346[BH]467[BH]591[BH]%1224[BH]8%1136)CC1CCCCC1)CC1CCCCC1)(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: 24.2513 ± 0.001 Å
• b: 10.403 ± 0.0004 Å
• c: 18.2107 ± 0.0007 Å
• α: 90°
• β: 120.094 ± 0.0011°
• γ: 90°
• Cell volume: 3975 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2454
• Weighted residual factors for all reflections included in the refinement: 0.2604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No