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Information card for entry 4335425
Preview
| Coordinates | 4335425.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H26 N6 O4 Ru |
|---|---|
| Calculated formula | C26 H26 N6 O4 Ru |
| SMILES | C1(=O)c2cccc3c4cccc5C(=O)O[Ru]([n]23)([n]45)([n]2ccc(cc2)N(C)C)([n]2ccc(cc2)N(C)C)O1 |
| Title of publication | Insights into Ru-Based Molecular Water Oxidation Catalysts: Electronic and Noncovalent-Interaction Effects on Their Catalytic Activities |
| Authors of publication | Lele Duan; Lei Wang; A. Ken Inge; Andreas Fischer; Xiaodong Zou; Licheng Sun |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 7844 - 7852 |
| a | 8.211 ± 0.004 Å |
| b | 11.037 ± 0.008 Å |
| c | 15.89 ± 0.02 Å |
| α | 70.23 ± 0.08° |
| β | 78.96 ± 0.06° |
| γ | 77.86 ± 0.05° |
| Cell volume | 1313 ± 2 Å3 |
| Cell temperature | 299 K |
| Ambient diffraction temperature | 299 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.078 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| 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 |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4335425.cif |
| 179457 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/54. |
4335425.cif |
| 101354 | 2014-02-13 | cif/ Adding structures of 4335425 via cif-deposit CGI script. |
4335425.cif |
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Users of the data should acknowledge the original authors of the
structural data.