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Information card for entry 1546698
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| Coordinates | 1546698.cif |
|---|---|
| Structure factors | 1546698.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>'-[Bis(methylsulfanyl)methylidene]-2-methoxybenzohydrazide |
|---|---|
| Formula | C11 H14 N2 O2 S2 |
| Calculated formula | C11 H14 N2 O2 S2 |
| SMILES | S(/C(=N/NC(=O)c1c(OC)cccc1)SC)C |
| Title of publication | <i>N</i>'-[Bis(methylsulfanyl)methylidene]-2-methoxybenzohydrazide |
| Authors of publication | Nath, Paras; Bharty, Manoj K.; Butcher, Ray J.; Jasinski, Jerry P. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | x170489 |
| a | 7.7829 ± 0.0003 Å |
| b | 7.4284 ± 0.0003 Å |
| c | 21.9087 ± 0.0007 Å |
| α | 90° |
| β | 94.399 ± 0.003° |
| γ | 90° |
| Cell volume | 1262.91 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0486 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546698.cif 1546698.hkl |
| 199292 | 2017-07-25 | cif/ hkl/ Adding structures of 1546698 via cif-deposit CGI script. |
1546698.cif 1546698.hkl |
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.