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Information card for entry 2234690
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| Coordinates | 2234690.cif |
|---|---|
| Structure factors | 2234690.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-[(<i>N</i>-Methylanilino)methyl]-5-(thiophen-2-yl)-1,3,4-oxadiazole- 2(3<i>H</i>)-thione |
|---|---|
| Formula | C14 H13 N3 O S2 |
| Calculated formula | C14 H13 N3 O S2 |
| SMILES | CN(c1ccccc1)CN1N=C(OC1=S)c1cccs1 |
| Title of publication | 3-[(<i>N</i>-Methylanilino)methyl]-5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione |
| Authors of publication | El-Emam, Ali A.; Al-Omar, Mohamed A.; Ghabbour, Hazem A.; Fun, Hoong-Kun; Chia, Tze Shyang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1345 - o1346 |
| a | 11.9682 ± 0.0008 Å |
| b | 7.4526 ± 0.0005 Å |
| c | 17.0749 ± 0.0014 Å |
| α | 90° |
| β | 108.072 ± 0.006° |
| γ | 90° |
| Cell volume | 1447.85 ± 0.19 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 | 0.0852 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1378 |
| Weighted residual factors for all reflections included in the refinement | 0.1555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181268 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/46. |
2234690.cif 2234690.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234690.cif 2234690.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234690.cif 2234690.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234690.cif 2234690.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234690.cif 2234690.hkl |
| 60183 | 2012-06-14 | cif/ Adding structures of 2234690 via cif-deposit CGI script. |
2234690.cif |
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Users of the data should acknowledge the original authors of the
structural data.