Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1532456
Preview
| Coordinates | 1532456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H24 N2 O2 S2 |
|---|---|
| Calculated formula | C11 H24 N2 O2 S2 |
| SMILES | S(CO)CCN1CCN(CCSCO)CCC1 |
| 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 | 9.6252 ± 0.0008 Å |
| b | 12.3461 ± 0.001 Å |
| c | 12.2335 ± 0.001 Å |
| α | 90° |
| β | 103.606 ± 0.004° |
| γ | 90° |
| Cell volume | 1413 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.074 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1657 |
| Weighted residual factors for all reflections included in the refinement | 0.1731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
1532456.cif |
| 170963 | 2015-12-09 | cif/ Updating files of 1532452, 1532453, 1532454, 1532455, 1532456 Original log message: Adding full bibliography for 1532452--1532456.cif. |
1532456.cif |
| 158173 | 2015-09-19 | cif/ Adding structures of 1532452, 1532453, 1532454, 1532455, 1532456 via cif-deposit CGI script. |
1532456.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.