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Information card for entry 7002947
Preview
| Coordinates | 7002947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C6 H5 N O5 S |
|---|---|
| Calculated formula | C6 H5 N O5 S |
| SMILES | S(=O)(=O)([O-])c1[nH+]cccc1C(=O)O |
| Title of publication | Synthesis, structural characterization and in vitro cytotoxicity of new Au(III) and Au(I) complexes with thioamides |
| Authors of publication | Kouroulis, K. N.; Hadjikakou, S. K.; Kourkoumelis, N.; Kubicki, M.; Male, L.; Hursthouse, M.; Skoulika, S.; Metsios, A. K.; Tyurin, V. Y.; Dolganov, A. V.; Milaeva, E. R.; Hadjiliadis, N. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 47 |
| Pages of publication | 10446 - 10456 |
| a | 6.762 ± 0.001 Å |
| b | 7.84 ± 0.001 Å |
| c | 8.797 ± 0.001 Å |
| α | 63.61 ± 0.01° |
| β | 85.35 ± 0.01° |
| γ | 65.39 ± 0.01° |
| Cell volume | 376.71 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0662 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1417 |
| Weighted residual factors for all reflections included in the refinement | 0.1502 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7002947.cif |
| 209624 | 2018-08-12 | cif/7/ Updating bibliography in entries 7002942-7002948, 7030658-7030664. Marking entries 7030658-7030664 as duplicates of entries 7002942-7002948. |
7002947.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7002947.cif |
| 179733 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/29. |
7002947.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7002947.cif |
| 120435 | 2014-07-15 | cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra. |
7002947.cif |
| 120433 | 2014-07-15 | cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names. |
7002947.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7002947.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7002947.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7002947.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7002947.cif |
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