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Information card for entry 7035504
Preview
| Coordinates | 7035504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H7 N O2 S2 |
|---|---|
| Calculated formula | C6 H7 N O2 S2 |
| SMILES | S1C(=C(NC1=S)C)CC(=O)O |
| Title of publication | Noncovalent interactions determine the conformation of aurophilic complexes with 2-mercapto-4-methyl-5-thiazoleacetic acid ligands. |
| Authors of publication | Hapka, Michał; Dranka, Maciej; Orłowska, Katarzyna; Chałasiński, Grzegorz; Szczęśniak, Małgorzata M; Zachara, Janusz |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 30 |
| Pages of publication | 13641 - 13650 |
| a | 7.3214 ± 0.0006 Å |
| b | 14.182 ± 0.0013 Å |
| c | 15.5197 ± 0.001 Å |
| α | 90° |
| β | 95.774 ± 0.007° |
| γ | 90° |
| Cell volume | 1603.3 ± 0.2 Å3 |
| Cell temperature | 120 ± 0.2 K |
| Ambient diffraction temperature | 120 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7035504.cif |
| 153139 | 2015-08-08 | cif/ Updating files of 7035501, 7035502, 7035503, 7035504 Original log message: Adding full bibliography for 7035501--7035504.cif. |
7035504.cif |
| 139498 | 2015-06-23 | cif/ Adding structures of 7035501, 7035502, 7035503, 7035504 via cif-deposit CGI script. |
7035504.cif |
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Users of the data should acknowledge the original authors of the
structural data.