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Information card for entry 2203581
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| Coordinates | 2203581.cif |
|---|---|
| Structure factors | 2203581.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(1H-1,2,4-Triazole-3-ylsulfanylmethyl)benzoic acid |
|---|---|
| Formula | C10 H9 N3 O2 S |
| Calculated formula | C10 H9 N3 O2 S |
| SMILES | c1nc(n[nH]1)SCc1cc(C(=O)O)ccc1 |
| Title of publication | 3-(1<i>H</i>-1,2,4-Triazol-3-ylsulfanylmethyl)benzoic acid |
| Authors of publication | Han, Lei; Zhou, You-Fu; Wang, Rui-Hu; Hong, Mao-Chun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 5 |
| Pages of publication | o813 - o814 |
| a | 5.5079 ± 0.0001 Å |
| b | 13.1233 ± 0.0006 Å |
| c | 14.3414 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1036.62 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0852 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1152 |
| Weighted residual factors for all reflections included in the refinement | 0.1328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.261 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211196 (current) | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
2203581.cif 2203581.hkl |
| 180955 | 2016-04-03 | hkl/2/20/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20/35. |
2203581.cif 2203581.hkl |
| 176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2203581.cif 2203581.hkl |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
2203581.cif 2203581.hkl |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2203581.cif 2203581.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. | 2203581.cif 2203581.hkl |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2203581.cif 2203581.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2203581.cif 2203581.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). |
2203581.cif 2203581.hkl |
| 26025 | 2011-09-16 | hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data. |
2203581.cif 2203581.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. |
2203581.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. |
2203581.cif |
| 321 | 2008-03-30 | Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr. |
2203581.cif |
| 101 | 2008-02-08 | Renaming the '_[local]_cod_original_file' tag into '_[local]_cod_data_source_file'. This reflects better the actual usage of the mentioned files -- they were used for data extraction, but not as originals for verbatim copying. |
2203581.cif |
| 87 | 2008-02-04 | Adding CIF files from ActaE2004-Issues-4-12/ (1465 files). |
2203581.cif |
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Users of the data should acknowledge the original authors of the
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