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Information card for entry 1514148
Preview
| Coordinates | 1514148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H28 Co F6 N4 O9 S2 |
|---|---|
| Calculated formula | C26 H28 Co F6 N4 O9 S2 |
| SMILES | c1cccc2C(C)c3cccc4C5(C)c6cccc[n]6[Co]([n]12)([n]34)([n]1c5cccc1)(OS(=O)(=O)C(F)(F)F)[OH2].O.O.C(F)(F)(F)S(=O)(=O)[O-] |
| 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 | 9.6468 ± 0.0005 Å |
| b | 11.9557 ± 0.0006 Å |
| c | 14.9502 ± 0.0008 Å |
| α | 105.694 ± 0.003° |
| β | 105.787 ± 0.003° |
| γ | 100.066 ± 0.003° |
| Cell volume | 1538.89 ± 0.15 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 | 0.0322 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0727 |
| 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 |
|---|---|---|---|
| 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. |
1514148.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. |
1514148.cif |
| 108347 | 2014-03-30 | cif/ Adding structures of 1514143, 1514144, 1514145, 1514146, 1514147, 1514148, 1514149 via cif-deposit CGI script. |
1514148.cif |
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Users of the data should acknowledge the original authors of the
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