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Information card for entry 4120201
Preview
| Coordinates | 4120201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2a |
|---|---|
| Formula | C16 H24 B10 Co O S2 |
| Calculated formula | C16 H24 B10 Co O S2 |
| SMILES | [Co]12345([S]6[C]789%10[B]%11%12%13([BH]%14%157[BH]7%168[BH]8%179[BH]9%18%19[BH]%20%11([BH]%11%12%14[BH]%12%157[BH]%1689[BH]%18%20%11%12)[C]%10%13%17%19S1)[C@]17C[C@H](C=C1)[C@@H]([C@@H]67)C(=O)C)[cH]1[cH]5[cH]4[cH]3[cH]21.[Co]12345([S]6[C]789%10[B]%11%12%13([BH]%14%15%16[BH]%17%18%19[BH]%207([BH]7%218[BH]89%11[BH]9%12%14[BH]%11%15%17[BH]%18%207[BH]%2189%11)[C]%10%13%16%19S1)[C@@]17C[C@@H](C=C1)[C@H]([C@H]67)C(=O)C)[cH]1[cH]2[cH]3[cH]4[cH]51 |
| Title of publication | Unprecedented Boron-Functionalized Carborane Derivatives by Facile and Selective Cobalt-Induced B-H Activation |
| Authors of publication | Zhaojin Wang; Hongde Ye; Yuguang Li; Yizhi Li; Hong Yan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 11289 - 11298 |
| a | 14.0289 ± 0.0014 Å |
| b | 21.112 ± 0.002 Å |
| c | 15.0439 ± 0.0015 Å |
| α | 90° |
| β | 98.568 ± 0.001° |
| γ | 90° |
| Cell volume | 4405.9 ± 0.7 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178979 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/02. |
4120201.cif |
| 105844 | 2014-03-13 | cif/ Adding structures of 4120201 via cif-deposit CGI script. |
4120201.cif |
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Users of the data should acknowledge the original authors of the
structural data.