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Information card for entry 2241825
Preview
| Coordinates | 2241825.cif |
|---|---|
| Structure factors | 2241825.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | ((<i>E</i>)-{2-[(<i>E</i>)-(4-Hydroxynaphthalen-1-yl)methylidene]hydrazin-1-yl}(methylsulfanyl)methylidene)azanium hydrogen sulfate monohydrate |
|---|---|
| Formula | C13 H17 N3 O6 S2 |
| Calculated formula | C13 H17 N3 O6 S2 |
| SMILES | S(=O)(=O)(O)[O-].c1cc(O)c2ccccc2c1C=NNC(=[NH2+])SC.O |
| Title of publication | Synthesis and crystal structure of ((<i>E</i>)-{2-[(<i>E</i>)-(4-hydroxynaphthalen-1-yl)methylidene]hydrazin-1-yl}(methylsulfanyl)methylidene)azanium hydrogen sulfate monohydrate |
| Authors of publication | Nehar, Oussama; Louhibi, Samira; Boukli-Hacene, Leila; Roisnel, Thierry |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 9 |
| Pages of publication | 1326 - 1329 |
| a | 6.3726 ± 0.0005 Å |
| b | 14.2549 ± 0.0011 Å |
| c | 18.2817 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1660.7 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186042 (current) | 2016-08-27 | cif/ hkl/ Adding structures of 2241825 via cif-deposit CGI script. |
2241825.cif 2241825.hkl |
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Users of the data should acknowledge the original authors of the
structural data.