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Information card for entry 1543670
Preview
| Coordinates | 1543670.cif |
|---|---|
| Structure factors | 1543670.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-(4-Hydroxybenzylidene)-4-methylthiosemicarbazide |
|---|---|
| Formula | C9 H11 N3 O S |
| Calculated formula | C9 H11 N3 O S |
| SMILES | S=C(NC)N/N=C/c1ccc(O)cc1 |
| Title of publication | (<i>E</i>)-1-(4-Hydroxybenzylidene)-4-methylthiosemicarbazide |
| Authors of publication | Kassim, Karimah; Hashim, Nor Zakiah Nor; M.Yamin, Bohari; Zaki, Hamizah Mohd |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161048 |
| a | 5.232 ± 0.0004 Å |
| b | 9.9727 ± 0.0009 Å |
| c | 19.99 ± 0.0018 Å |
| α | 90° |
| β | 97.5196 ± 0.0018° |
| γ | 90° |
| Cell volume | 1034.05 ± 0.15 Å3 |
| Cell temperature | 302 ± 2 K |
| Ambient diffraction temperature | 302 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1543670.cif 1543670.hkl |
| 211179 | 2018-09-26 | cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces. |
1543670.cif 1543670.hkl |
| 184487 | 2016-07-16 | cif/ hkl/ Adding structures of 1543670 via cif-deposit CGI script. |
1543670.cif 1543670.hkl |
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Users of the data should acknowledge the original authors of the
structural data.