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Information card for entry 7128159
Preview
| Coordinates | 7128159.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H33 As S |
|---|---|
| Calculated formula | C34 H33 As S |
| SMILES | [As](c1cccc2cccc(Sc3ccccc3)c12)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Persistent 2<i>c</i>-3<i>e</i> σ-bonded heteronuclear radical cations centered on S/Se and P/As atoms. |
| Authors of publication | Yang, Wenbang; Wang, Wenqing; Zhang, Leran; Zhang, Li; Ruan, Huapeng; Feng, Zhongtao; Fang, Yong; Wang, Xinping |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 41 |
| Pages of publication | 5067 - 5070 |
| a | 10.457 ± 0.0006 Å |
| b | 11.3972 ± 0.0007 Å |
| c | 13.2662 ± 0.0008 Å |
| α | 66.746 ± 0.002° |
| β | 68.994 ± 0.001° |
| γ | 78.78 ± 0.002° |
| Cell volume | 1353.5 ± 0.14 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0618 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7128159.cif |
| 265855 | 2021-06-05 | cif/ Updating files of 7128158, 7128159, 7128160, 7128161 Original log message: Adding full bibliography for 7128158--7128161.cif. |
7128159.cif |
| 264173 | 2021-04-15 | cif/ Adding structures of 7128158, 7128159, 7128160, 7128161 via cif-deposit CGI script. |
7128159.cif |
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Users of the data should acknowledge the original authors of the
structural data.