Information card for entry 1560537

Structure parameters

• Formula: C38 H59 B20
• Calculated formula: C38 H59 B20
• SMILES: [C]12345[C]678(C(=C9[C@H](C%101CCCCC%10)[C@H]1C%10([C]%11%12%13%14[C]%15%16%17(C(=C91)CCc1ccccc1)[BH]19%11[BH]%11%18%12[BH]%12%19%13[BH]%13%14%15[BH]%14%15%19[BH]%19%18%12[BH]%129%11[BH]9%161[BH]%17%13%14[BH]%15%19%129)CCCCC%10)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.[C]12345[C]678(C(=C9[C@@H](C%101CCCCC%10)[C@@H]1C%10([C]%11%12%13%14[C]%15%16%17(C(=C91)CCc1ccccc1)[BH]19%11[BH]%11%18%12[BH]%12%19%13[BH]%13%14%15[BH]%14%15%19[BH]%19%18%12[BH]%129%11[BH]9%161[BH]%17%13%14[BH]%15%19%129)CCCCC%10)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: 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: 11.6972 ± 0.0006 Å
• b: 13.3199 ± 0.0007 Å
• c: 15.5282 ± 0.0008 Å
• α: 75.8963 ± 0.0014°
• β: 79.1092 ± 0.0015°
• γ: 66.3809 ± 0.0014°
• Cell volume: 2138.51 ± 0.19 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No