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Information card for entry 1515108
Preview
| Coordinates | 1515108.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H35 Cl4 Co2 F18 N10 O2 P3 |
|---|---|
| Calculated formula | C45 H35 Cl4 Co2 F18 N10 O2 P3 |
| SMILES | c1cc[n]2c(c1)c1cc3[n]4n1[Co]152(OO[Co]264([n]4c3cccc4)[n]3ccccc3c3[n]6c(c4[n]2cccc4)ccc3)[n]2ccccc2c2[n]5c(c3[n]1cccc3)ccc2.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.ClCCl.ClCCl |
| Title of publication | Cobalt analogs of Ru-based water oxidation catalysts: overcoming thermodynamic instability and kinetic lability to achieve electrocatalytic O2 evolution |
| Authors of publication | Rigsby, Matthew L.; Mandal, Sukanta; Nam, Wonwoo; Spencer, Lara C.; Llobet, Antoni; Stahl, Shannon S. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 10 |
| Pages of publication | 3058 |
| a | 13.6543 ± 0.0006 Å |
| b | 24.252 ± 0.001 Å |
| c | 18.6535 ± 0.0008 Å |
| α | 90° |
| β | 94.437 ± 0.002° |
| γ | 90° |
| Cell volume | 6158.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 8 |
| 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 | 0.0793 |
| Residual factor for significantly intense reflections | 0.0668 |
| Weighted residual factors for significantly intense reflections | 0.1823 |
| Weighted residual factors for all reflections included in the refinement | 0.1915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
1515108.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1515108.cif |
| 110866 | 2014-04-20 | cif/ Adding structures of 1515108, 1515109 via cif-deposit CGI script. |
1515108.cif |
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Users of the data should acknowledge the original authors of the
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