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Information card for entry 4518716
Preview
| Coordinates | 4518716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H8 Br N O2 S2 |
|---|---|
| Calculated formula | C12 H8 Br N O2 S2 |
| SMILES | Brc1ccc(SSc2ccccc2N(=O)=O)cc1 |
| Title of publication | Squeezing Out the Catalysts: A Sustainable Approach to Disulfide Bond Exchange in Aryl Disulfides |
| Authors of publication | Sobczak, Szymon; Ratajczyk, Paulina; Katrusiak, Andrzej |
| Journal of publication | ACS Sustainable Chemistry & Engineering |
| Year of publication | 2021 |
| Journal volume | 9 |
| Journal issue | 20 |
| Pages of publication | 7171 - 7178 |
| a | 7.3124 ± 0.0012 Å |
| b | 8.0674 ± 0.0014 Å |
| c | 11.1844 ± 0.0017 Å |
| α | 90.429 ± 0.013° |
| β | 96.849 ± 0.014° |
| γ | 93.54 ± 0.014° |
| Cell volume | 653.76 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1533 |
| Residual factor for significantly intense reflections | 0.0859 |
| Weighted residual factors for significantly intense reflections | 0.2208 |
| Weighted residual factors for all reflections included in the refinement | 0.2932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4518716.cif |
| 265752 | 2021-06-04 | cif/ Updating files of 4518716, 4518717, 4518718, 4518719, 4518720, 4518721, 4518722, 4518723, 4518724 Original log message: Adding full bibliography for 4518716--4518724.cif. |
4518716.cif |
| 265191 | 2021-05-14 | cif/ Adding structures of 4518716, 4518717, 4518718, 4518719, 4518720, 4518721, 4518722, 4518723, 4518724 via cif-deposit CGI script. |
4518716.cif |
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Users of the data should acknowledge the original authors of the
structural data.