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Information card for entry 7235276
Preview
| Coordinates | 7235276.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 34a |
|---|---|
| Chemical name | 34a |
| Formula | C11 H6 O2 S5 |
| Calculated formula | C11 H6 O2 S5 |
| Title of publication | Straightforward access to aryl-substituted/fused 1,3-dithiole-2-chalcogenones by Cu-catalyzed C–S coupling between aryl iodides and zinc–thiolate complex (TBA)2[Zn(DMIT)2] |
| Authors of publication | Sun, Jibin; Lu, Xiaofeng; Shao, Jiafeng; Cui, Zili; Shao, Yu; Jiang, Guiyang; Yu, Wei; Shao, Xiangfeng |
| Journal of publication | RSC Advances |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 26 |
| Pages of publication | 10193 |
| a | 10.892 ± 0.003 Å |
| b | 8.013 ± 0.0019 Å |
| c | 14.444 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1260.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P m n b |
| Hall space group symbol | -P 2bc 2a |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7235276.cif |
| 232644 | 2019-11-23 | cif/ Adding structures of 7235274, 7235275, 7235276, 7235277 via cif-deposit CGI script. |
7235276.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.