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Information card for entry 1514145
Preview
| Coordinates | 1514145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Co(bpyPY2OH)(MeCN)(OTf)](OTf) |
|---|---|
| Formula | C27 H22 Co F6 N6 O7 S2 |
| Calculated formula | C27 H22 Co F6 N6 O7 S2 |
| SMILES | [Co]123(OS(=O)(=O)C(F)(F)F)([n]4ccccc4c4[n]1c(ccc4)C(O)(c1[n]2cccc1)c1[n]3cccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.N#CC |
| 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 | 8.3555 ± 0.0005 Å |
| b | 13.6865 ± 0.0008 Å |
| c | 15.1917 ± 0.0008 Å |
| α | 116.451 ± 0.002° |
| β | 94.117 ± 0.002° |
| γ | 90.678 ± 0.003° |
| Cell volume | 1549.54 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0302 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514145.cif |
| 176729 | 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. |
1514145.cif |
| 108347 | 2014-03-30 | cif/ Adding structures of 1514143, 1514144, 1514145, 1514146, 1514147, 1514148, 1514149 via cif-deposit CGI script. |
1514145.cif |
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Users of the data should acknowledge the original authors of the
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