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Information card for entry 1560530
Preview
Coordinates | 1560530.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44 H60 B20 |
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Calculated formula | C44 H60 B20 |
SMILES | [C]12345[C]678(C[C@]9(CCc%10ccccc%10)C(=C1CCc1ccccc1)C1=C([C]%10%11%12%13[C]%14%15%16(C[C@@]91CCc1ccccc1)[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)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[C@@]9(CCc%10ccccc%10)C(=C1CCc1ccccc1)C1=C([C]%10%11%12%13[C]%14%15%16(C[C@]91CCc1ccccc1)[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)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 | 11.4361 ± 0.0006 Å |
b | 19.1205 ± 0.001 Å |
c | 21.4742 ± 0.0009 Å |
α | 90° |
β | 94.001 ± 0.0014° |
γ | 90° |
Cell volume | 4684.2 ± 0.4 Å3 |
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 | 0.067 |
Residual factor for significantly intense reflections | 0.0526 |
Weighted residual factors for significantly intense reflections | 0.1472 |
Weighted residual factors for all reflections included in the refinement | 0.1633 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1560530.html
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Users of the data should acknowledge the original authors of the
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