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Information card for entry 7116296
Preview
| Coordinates | 7116296.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H13 Br O2 S2 |
|---|---|
| Calculated formula | C14 H13 Br O2 S2 |
| SMILES | Brc1ccc(CSS(=O)(=O)c2ccc(cc2)C)cc1 |
| Title of publication | Transition-metal-free persulfuration to construct unsymmetrical disulfides and mechanistic study of the sulfur redox process. |
| Authors of publication | Xiao, Xiao; Feng, Minghao; Jiang, Xuefeng |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 20 |
| Pages of publication | 4208 - 4211 |
| a | 10.1609 ± 0.0011 Å |
| b | 14.3305 ± 0.0015 Å |
| c | 10.5313 ± 0.0011 Å |
| α | 90° |
| β | 94.541 ± 0.004° |
| γ | 90° |
| Cell volume | 1528.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0621 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116296.cif |
| 180276 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/62. |
7116296.cif |
| 133086 | 2015-03-06 | cif/ Updating files of 7116295, 7116296, 7116297 Original log message: Adding full bibliography for 7116295--7116297.cif. |
7116296.cif |
| 129373 | 2015-01-06 | cif/ Adding structures of 7116295, 7116296, 7116297 via cif-deposit CGI script. |
7116296.cif |
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