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Information card for entry 4511303
Preview
| Coordinates | 4511303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Salicyaldehyde Thiosemicarbazone |
|---|---|
| Formula | C8 H9 N3 O S |
| Calculated formula | C8 H9 N3 O S |
| SMILES | S=C(N/N=C/c1ccccc1O)N |
| Title of publication | Experimental Charge Density Evidence for the Existence of High Polarizability of the Electron Density of the Free Electron Pairs on the Sulfur Atom of the Thioureido Group, NH−C(S)−NH2, Induced by N−H···S and C−H···S Interactions |
| Authors of publication | Novaković, Sladjana B.; Fraisse, Bernard; Bogdanović, Goran A.; Spasojević-de Biré, Anne |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 2 |
| Pages of publication | 191 |
| a | 13.9599 ± 0.0006 Å |
| b | 14.1007 ± 0.0005 Å |
| c | 10.4394 ± 0.0003 Å |
| α | 90° |
| β | 116.581 ± 0.003° |
| γ | 90° |
| Cell volume | 1837.74 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0401 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511303.cif |
| 179660 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13. |
4511303.cif |
| 116907 | 2014-06-14 | cif/ Adding structures of 4511303 via cif-deposit CGI script. |
4511303.cif |
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Users of the data should acknowledge the original authors of the
structural data.