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Information card for entry 2241546
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| Coordinates | 2241546.cif |
|---|---|
| Structure factors | 2241546.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>S</i>-Hexyl (<i>E</i>)-3-(2-hydroxybenzylidene)dithiocarbazate |
|---|---|
| Formula | C14 H20 N2 O S2 |
| Calculated formula | C14 H20 N2 O S2 |
| SMILES | S=C(SCCCCCC)N/N=C/c1c(O)cccc1 |
| Title of publication | Crystal structure of <i>S</i>-hexyl (<i>E</i>)-3-(2-hydroxybenzylidene)dithiocarbazate |
| Authors of publication | Begum, M. S.; Howlader, M. B. H.; Sheikh, M. C.; Miyatake, R.; Zangrando, E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 290 - 292 |
| a | 18.9744 ± 0.0004 Å |
| b | 16.0269 ± 0.0003 Å |
| c | 21.1146 ± 0.0004 Å |
| α | 90° |
| β | 100.808 ± 0.001° |
| γ | 90° |
| Cell volume | 6307.1 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0876 |
| Residual factor for significantly intense reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.1605 |
| Weighted residual factors for all reflections included in the refinement | 0.1756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241546.cif 2241546.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241546.cif 2241546.hkl |
| 176360 | 2016-02-11 | cif/ hkl/ Adding structures of 2241546 via cif-deposit CGI script. |
2241546.cif 2241546.hkl |
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Users of the data should acknowledge the original authors of the
structural data.