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Information card for entry 2233771
Preview
| Coordinates | 2233771.cif |
|---|---|
| Structure factors | 2233771.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-(4-Methylphenyl)-5-[({[5-(4-methylphenyl)-1,3,4-thiadiazol-2- yl]sulfanyl}methyl)sulfanyl]-1,3,4-thiadiazole |
|---|---|
| Formula | C19 H16 N4 S4 |
| Calculated formula | C19 H16 N4 S4 |
| SMILES | s1c(nnc1SCSc1sc(nn1)c1ccc(cc1)C)c1ccc(C)cc1 |
| Title of publication | 2-(4-Methylphenyl)-5-[({[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl}methyl)sulfanyl]-1,3,4-thiadiazole |
| Authors of publication | Wang, Yong; Zhang, Wen-ge; Wang, Yu-bo; Yu, Jing-wen; Zhou, Lin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o851 |
| a | 16.8944 ± 0.0014 Å |
| b | 4.1959 ± 0.0005 Å |
| c | 27.107 ± 0.002 Å |
| α | 90° |
| β | 96.084 ± 0.008° |
| γ | 90° |
| Cell volume | 1910.7 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0921 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2233771.cif 2233771.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. |
2233771.cif 2233771.hkl |
| 181259 | 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 2/23/37. |
2233771.cif 2233771.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. |
2233771.cif 2233771.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233771.cif 2233771.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. | 2233771.cif 2233771.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233771.cif 2233771.hkl |
| 51018 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233771 via cif-deposit CGI script. |
2233771.cif |
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Users of the data should acknowledge the original authors of the
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