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Information card for entry 7212753
Preview
| Coordinates | 7212753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Salicylaldehyde thiosemicarbazone 0.20hydrate; (E)-2-(2-hydroxybenzylidene)hydrazinecarbothioamide 0.20hydrate |
|---|---|
| Formula | C8 H9.4 N3 O1.2 S |
| Calculated formula | C8 H9.4 N3 O1.2 S |
| Title of publication | Can a small amount of crystal solvent be overlooked or have no structural effect? Isomorphous non-stoichiometric hydrates (pseudo-polymorphs): the case of salicylaldehyde thiosemicarbazone |
| Authors of publication | Monfared, Hassan Hosseini; Chamayou, Anne-Christine; Khajeh, Soliman; Janiak, Christoph |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 3526 |
| a | 13.8383 ± 0.0016 Å |
| b | 14.3405 ± 0.0017 Å |
| c | 10.5113 ± 0.0012 Å |
| α | 90° |
| β | 114.986 ± 0.004° |
| γ | 90° |
| Cell volume | 1890.7 ± 0.4 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.1198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212753.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7212753.cif |
| 93268 | 2014-01-12 | cif/ Adding structures of 7212751, 7212752, 7212753 via cif-deposit CGI script. |
7212753.cif |
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Users of the data should acknowledge the original authors of the
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