Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514146
Preview
| Coordinates | 1514146.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | sck001 |
|---|---|
| Formula | C25 H20 Co F6 N4 O6 S2 |
| Calculated formula | C25 H20 Co F6 N4 O6 S2 |
| SMILES | c1cccc2c3cccc4CCCc5cccc6c7cccc[n]7[Co]([n]12)([n]34)([n]56)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F |
| Title of publication | Towards a comprehensive understanding of visible-light photogeneration of hydrogen from water using cobalt(ii) polypyridyl catalysts |
| Authors of publication | Khnayzer, R. S.; Thoi, V. S.; Nippe, M.; King, A. E.; Jurss, J. W.; El Roz, K. A.; Long, J. R.; Chang, C. J.; Castellano, F. N. |
| Journal of publication | Energy & Environmental Science |
| Year of publication | 2014 |
| Journal volume | 7 |
| Journal issue | 4 |
| Pages of publication | 1477 |
| a | 12.0052 ± 0.0015 Å |
| b | 17.117 ± 0.002 Å |
| c | 13.5392 ± 0.0017 Å |
| α | 90° |
| β | 99.567 ± 0.002° |
| γ | 90° |
| Cell volume | 2743.5 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514146.cif |
| 129586 | 2015-01-13 | cif/1 Fixing Z values and formulae for several entries |
1514146.cif |
| 108347 | 2014-03-30 | cif/ Adding structures of 1514143, 1514144, 1514145, 1514146, 1514147, 1514148, 1514149 via cif-deposit CGI script. |
1514146.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.