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Information card for entry 1560529
Preview
| Coordinates | 1560529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H46 B20 Cl2 |
|---|---|
| Calculated formula | C22 H46 B20 Cl2 |
| SMILES | ClCCCC1=C2[C@H](C([C]3456[C]7891[BH]1%103[BH]3%114[BH]4%125[BH]567[BH]67%12[BH]%12%114[BH]4%103[BH]381[BH]956[BH]7%1243)(C)C)[C@H]1C(C)(C)[C]3456[C]789(C(=C21)CCCCl)[BH]123[BH]3%104[BH]4%115[BH]567[BH]67%11[BH]%11%104[BH]423[BH]281[BH]956[BH]7%1142 |
| 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 | 11.7538 ± 0.0005 Å |
| b | 12.8616 ± 0.0006 Å |
| c | 21.8976 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3310.3 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265935 (current) | 2021-06-05 | cif/ Updating files of 1560527, 1560528, 1560529, 1560530, 1560531, 1560532, 1560533, 1560534, 1560535, 1560536, 1560537, 1560538, 1560539 Original log message: Adding full bibliography for 1560527--1560539.cif. |
1560529.cif |
| 262139 | 2021-02-23 | cif/ Adding structures of 1560527, 1560528, 1560529, 1560530, 1560531, 1560532, 1560533, 1560534, 1560535, 1560536, 1560537, 1560538, 1560539 via cif-deposit CGI script. |
1560529.cif |
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Users of the data should acknowledge the original authors of the
structural data.