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Information card for entry 2213504
Preview
| Coordinates | 2213504.cif |
|---|---|
| Structure factors | 2213504.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(Acetonyl)-3-(2-thienylmethyl)-4-(4H-1,2,4-triazol-4-yl)-1H- 1,2,4-triazol-5(4H)-one |
|---|---|
| Formula | C12 H12 N6 O2 S |
| Calculated formula | C12 H12 N6 O2 S |
| SMILES | CC(=O)Cn1nc(n(c1=O)n1cnnc1)Cc1cccs1 |
| Title of publication | 1-(Acetonyl)-3-(2-thienylmethyl)-4-(4<i>H</i>-1,2,4-triazol-4-yl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one |
| Authors of publication | Ustabaş, Reşat; Çoruh, Ufuk; Sancak, Kemal; Demirkan, Esra; Vázquez-López, Ezequiel M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 5 |
| Pages of publication | o2774 - o2775 |
| a | 5.8357 ± 0.0008 Å |
| b | 32.084 ± 0.004 Å |
| c | 7.4958 ± 0.001 Å |
| α | 90° |
| β | 95.087 ± 0.003° |
| γ | 90° |
| Cell volume | 1397.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.119 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.815 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301804 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/21 Each referenced PubChem compound corresponds to the full crystal structure. |
2213504.cif 2213504.hkl |
| 181055 | 2016-04-03 | hkl/2/21/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21/35. |
2213504.cif 2213504.hkl |
| 176787 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21. |
2213504.cif 2213504.hkl |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2213504.cif 2213504.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. | 2213504.cif 2213504.hkl |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2213504.cif 2213504.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2213504.cif 2213504.hkl |
| 26029 | 2011-09-17 | cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names). |
2213504.cif 2213504.hkl |
| 26025 | 2011-09-16 | hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data. |
2213504.cif 2213504.hkl |
| 25271 | 2011-09-10 | cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields. |
2213504.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2213504.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2213504.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2213504.cif |
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Users of the data should acknowledge the original authors of the
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