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Information card for entry 7239225
Preview
| Coordinates | 7239225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H18 S2 |
|---|---|
| Calculated formula | C17 H18 S2 |
| Title of publication | Studies on the double alkylation of 2,2-disubstituted-1,3-dithiacycloalkane-S-oxides: synthesis of tertiary thiol derivatives |
| Authors of publication | Fuchs, Christian; Edgar, Mark; Elsegood, Mark R. J.; Weaver, George W. |
| Journal of publication | RSC Advances |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 44 |
| Pages of publication | 21911 |
| a | 13.3194 ± 0.0011 Å |
| b | 8.1505 ± 0.0007 Å |
| c | 27.37 ± 0.002 Å |
| α | 90° |
| β | 103.908 ± 0.0012° |
| γ | 90° |
| Cell volume | 2884.2 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0536 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| 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 |
|---|---|---|---|
| 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. |
7239225.cif |
| 288505 | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
7239225.cif |
| 244608 | 2019-11-28 | cif/ Adding structures of 7239225, 7239226, 7239227, 7239228, 7239229, 7239230 via cif-deposit CGI script. |
7239225.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.