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Information card for entry 7012825
Preview
| Coordinates | 7012825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | α-pyridinium dithioacetate |
|---|---|
| Formula | C7 H7 N S2 |
| Calculated formula | C7 H7 N S2 |
| SMILES | c1cccc[n+]1CC(=S)[S-] |
| Title of publication | Pyridiniodithioacetate and its first stable metal complex |
| Authors of publication | Wu, Hai-Tao; Li, Song-Lin; Mak, Thomas C. W. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 9 |
| Pages of publication | 1666 - 1668 |
| a | 10.44 ± 0.002 Å |
| b | 7.787 ± 0.002 Å |
| c | 10.037 ± 0.002 Å |
| α | 90° |
| β | 98.89 ± 0.03° |
| γ | 90° |
| Cell volume | 806.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.068 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.1835 |
| Weighted residual factors for all reflections included in the refinement | 0.1884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7012825.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. |
7012825.cif |
| 179832 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/28. |
7012825.cif |
| 173443 | 2016-01-04 | cif/ (antanas@kurmis) Updating bibliographies for multiple entries. |
7012825.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012825.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012825.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012825.cif |
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Users of the data should acknowledge the original authors of the
structural data.