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Information card for entry 4347606
Preview
| Coordinates | 4347606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H23 Cl F3 N5 O11 Ru S |
|---|---|
| Calculated formula | C26 H23 Cl F3 N5 O11 Ru S |
| SMILES | [Ru]123([OH2])([n]4c(cccc4O)c4[n]1c(ccc4)O)[n]1c(cccc1)c1[n]2c(ccc1)c1[n]3cccc1.Cl(=O)(=O)(=O)[O-].S(=O)(=O)([O-])C(F)(F)F.O |
| Title of publication | Noninnocent Proton-Responsive Ligand Facilitates Reductive Deprotonation and Hinders CO2 Reduction Catalysis in [Ru(tpy)(6DHBP)(NCCH3)](2+) (6DHBP = 6,6'-(OH)2bpy). |
| Authors of publication | Duan, Lele; Manbeck, Gerald F.; Kowalczyk, Marta; Szalda, David J.; Muckerman, James T.; Himeda, Yuichiro; Fujita, Etsuko |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 9 |
| Pages of publication | 4582 - 4594 |
| a | 16.1735 ± 0.0008 Å |
| b | 15.9616 ± 0.0006 Å |
| c | 11.9448 ± 0.0005 Å |
| α | 90° |
| β | 101.142 ± 0.002° |
| γ | 90° |
| Cell volume | 3025.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0816 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0744 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4347606.cif |
| 232403 | 2019-11-23 | cif/ Adding structures of 4347606, 4347607, 4347608 via cif-deposit CGI script. |
4347606.cif |
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Users of the data should acknowledge the original authors of the
structural data.