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Information card for entry 4033828
Preview
| Coordinates | 4033828.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H29 Cl N2 O2 S3 |
|---|---|
| Calculated formula | C17 H29 Cl N2 O2 S3 |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N1CCC[NH2+]CCSCCCSCC1.[Cl-] |
| Title of publication | Synthesis, Characterization, and Copper(II) Chelates of 1,11-Dithia-4,8-diazacyclotetradecane. |
| Authors of publication | Taschner, Ian S.; Walker, Tia L.; DeHaan, Hunter S.; Schrage, Briana R.; Ziegler, Christopher J.; Taschner, Michael J. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 17 |
| Pages of publication | 11091 - 11102 |
| a | 18.4619 ± 0.0012 Å |
| b | 7.3383 ± 0.0005 Å |
| c | 15.6731 ± 0.0009 Å |
| α | 90° |
| β | 93.296 ± 0.003° |
| γ | 90° |
| Cell volume | 2119.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033828.cif |
| 222403 | 2019-11-04 | cif/ Adding structures of 4033828 via cif-deposit CGI script. |
4033828.cif |
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Users of the data should acknowledge the original authors of the
structural data.