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Information card for entry 2237099
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| Coordinates | 2237099.cif |
|---|---|
| Structure factors | 2237099.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>-(1,3-Thiazol-2-yl)-<i>N</i>'-[(thiophen-2-yl)carbonyl]thiourea hemihydrate |
|---|---|
| Formula | C9 H8 N3 O1.5 S3 |
| Calculated formula | C9 H8 N3 O1.5 S3 |
| SMILES | s1cccc1C(=O)NC(=S)Nc1sccn1.O |
| Title of publication | <i>N</i>-(1,3-Thiazol-2-yl)-<i>N</i>'-[(thiophen-2-yl)carbonyl]thiourea hemihydrate |
| Authors of publication | Singh, Durga Prasad; Pratap, Seema; Yildirim, Sema Öztürk; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3295 |
| a | 7.4489 ± 0.0004 Å |
| b | 11.106 ± 0.0006 Å |
| c | 14.7935 ± 0.0007 Å |
| α | 93.559 ± 0.004° |
| β | 99.813 ± 0.004° |
| γ | 107.789 ± 0.005° |
| Cell volume | 1139.74 ± 0.11 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237099.cif 2237099.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237099.cif 2237099.hkl |
| 181292 | 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 2/23/70. |
2237099.cif 2237099.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. |
2237099.cif 2237099.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237099.cif 2237099.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. | 2237099.cif 2237099.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2237099.cif 2237099.hkl |
| 71379 | 2013-01-18 | cif/ Adding structures of 2237099 via cif-deposit CGI script. |
2237099.cif |
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Users of the data should acknowledge the original authors of the
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