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Information card for entry 1532455
Preview
| Coordinates | 1532455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H56 Cu2 N4 O12 S4 |
|---|---|
| Calculated formula | C30 H56 Cu2 N4 O12 S4 |
| SMILES | [Cu]1234[S](CC(=O)O2)CC[N]23CCC[N]4(CCSCC(=O)O[Cu]345[S](CC[N]64CCC[N]5(CC6)CCSCC(=O)O1)CC(=O)O3)CC2.OC.OC.OC.OC |
| Title of publication | The ligand unwrapping/rewrapping pathway that exchanges metals in S-acetylated, hexacoordinate N2S2O2complexes |
| Authors of publication | Denny, J. A.; Foley, W. S.; Todd, A. D.; Darensbourg, M. Y. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 7079 |
| a | 19.683 ± 0.003 Å |
| b | 12.1661 ± 0.0019 Å |
| c | 19.517 ± 0.003 Å |
| α | 90° |
| β | 106.346 ± 0.003° |
| γ | 90° |
| Cell volume | 4484.7 ± 1.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| 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. |
1532455.cif |
| 170963 | 2015-12-09 | cif/ Updating files of 1532452, 1532453, 1532454, 1532455, 1532456 Original log message: Adding full bibliography for 1532452--1532456.cif. |
1532455.cif |
| 158173 | 2015-09-19 | cif/ Adding structures of 1532452, 1532453, 1532454, 1532455, 1532456 via cif-deposit CGI script. |
1532455.cif |
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Users of the data should acknowledge the original authors of the
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