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Information card for entry 4126224
Preview
| Coordinates | 4126224.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | mke005 |
|---|---|
| Formula | C44 H51 Cu2 F6 N8 O8.5 S2 |
| Calculated formula | C44 H51 Cu2 F6 N8 O8.5 S2 |
| SMILES | [Cu]123([OH][Cu]45([OH]1)[n]1ccccc1C[N]5(Cc1[n]4c(ccc1)C)Cc1nc(ccc1)C)[n]1ccccc1C[N]3(Cc1[n]2c(ccc1)C)Cc1nc(ccc1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC |
| Title of publication | Electrocatalytic Water Oxidation by a Homogeneous Copper Catalyst Disfavors Single-Site Mechanisms. |
| Authors of publication | Koepke, Sara J.; Light, Kenneth M.; VanNatta, Peter E.; Wiley, Keaton M.; Kieber-Emmons, Matthew T |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 25 |
| Pages of publication | 8586 - 8600 |
| a | 14.5045 ± 0.0008 Å |
| b | 32.977 ± 0.002 Å |
| c | 20.6961 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9899.3 ± 1 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126224.cif |
| 251896 | 2020-05-08 | cif/4 Fixing Z values and formulae |
4126224.cif |
| 200669 | 2017-09-12 | cif/ Updating files of 4126224 Original log message: Adding full bibliography for 4126224.cif. |
4126224.cif |
| 197857 | 2017-06-16 | cif/ Adding structures of 4126224 via cif-deposit CGI script. |
4126224.cif |
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Users of the data should acknowledge the original authors of the
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