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Information card for entry 4510517
Preview
| Coordinates | 4510517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H12 N4 O3 S2 |
|---|---|
| Calculated formula | C11 H12 N4 O3 S2 |
| SMILES | s1c(NC(=S)Nc2ccccc2)[nH+]cc1C.N(=O)(=O)[O-] |
| Title of publication | Polymorphs of 1-(5-Methylthiazol-2-yl)-3-phenylthiourea and Various Anion-Assisted Assemblies of Two Positional Isomers |
| Authors of publication | Phukan, Nithi; Baruah, Jubaraj B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2640 |
| a | 19.502 ± 0.003 Å |
| b | 6.1168 ± 0.0007 Å |
| c | 23.967 ± 0.003 Å |
| α | 90° |
| β | 105.989 ± 0.016° |
| γ | 90° |
| Cell volume | 2748.4 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.164 |
| Residual factor for significantly intense reflections | 0.0859 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.1528 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.213 |
| 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. |
4510517.cif |
| 179652 | 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 4/51/05. |
4510517.cif |
| 115664 | 2014-06-05 | cif/ Updating files of 4510508, 4510509, 4510510, 4510511, 4510512, 4510513, 4510514, 4510515, 4510516, 4510517, 4510518, 4510519, 4510520, 4510521, 4510522, 4510523 Original log message: Adding full bibliography for 4510508--4510523.cif. |
4510517.cif |
| 111611 | 2014-04-25 | cif/ Adding structures of 4510517 via cif-deposit CGI script. |
4510517.cif |
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Users of the data should acknowledge the original authors of the
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