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Information card for entry 7213573
Preview
| Coordinates | 7213573.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-(4-methoxybenzyl)-1,3,4-thiadiazole-2(3H)-thione |
|---|---|
| Formula | C10 H10 N2 O2 S |
| Calculated formula | C10 H10 N2 O2 S |
| SMILES | O1C(=S)NN=C1Cc1ccc(OC)cc1 |
| Title of publication | Similarities and differences in the crystal packing of methoxybenzyl and methoxyphenylethyl-1,3,4-oxadiazole-2(3H)-thiones |
| Authors of publication | Khan, Imtiaz; Ibrar, Aliya; Simpson, Jim |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 2 |
| Pages of publication | 164 |
| a | 7.5365 ± 0.0003 Å |
| b | 5.5019 ± 0.0003 Å |
| c | 24.9737 ± 0.0012 Å |
| α | 90° |
| β | 92.956 ± 0.002° |
| γ | 90° |
| Cell volume | 1034.16 ± 0.09 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.0423 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
7213573.cif |
| 180466 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/35. |
7213573.cif |
| 105128 | 2014-03-11 | cif/ Adding structures of 7213571, 7213572, 7213573, 7213574, 7213575 via cif-deposit CGI script. |
7213573.cif |
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Users of the data should acknowledge the original authors of the
structural data.