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Information card for entry 7241986
Preview
| Coordinates | 7241986.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H22 Cl6 N4 O4 Ru |
|---|---|
| Calculated formula | C32 H22 Cl6 N4 O4 Ru |
| SMILES | [Ru]123(OC(=O)c4[n]2c(ccc4)c2[n]3c(ccc2)C(=O)O1)([n]1cc2ccccc2cc1)[n]1cc2ccccc2cc1.ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | Dispersion forces drive water oxidation in molecular ruthenium catalysts |
| Authors of publication | Johansson, Mikael P.; Niederegger, Lukas; Rauhalahti, Markus; Hess, Corinna R.; Kaila, Ville R. I. |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 425 - 432 |
| a | 8.9053 ± 0.0005 Å |
| b | 14.6973 ± 0.0008 Å |
| c | 27.8975 ± 0.0014 Å |
| α | 90° |
| β | 99.028 ± 0.001° |
| γ | 90° |
| Cell volume | 3606.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| 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 | 0.0841 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241986.cif |
| 260142 | 2020-12-24 | cif/ Adding structures of 7241985, 7241986 via cif-deposit CGI script. |
7241986.cif |
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Users of the data should acknowledge the original authors of the
structural data.