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Information card for entry 1564378
Preview
| Coordinates | 1564378.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H41 Cl Cu3 N15 O8 |
|---|---|
| Calculated formula | C56 H40 Cl Cu3 N15 O8 |
| SMILES | [Cu]12([n]3c(N=C4N1C(=Nc1[n]2cccc1)c1c4cccc1)cccc3)[O]=C(O[Cu]12N3C(=Nc4[n]1cccc4)c1c(C3=Nc3[n]2cccc3)cccc1)O[Cu]12[n]3c(N=C4N2C(=Nc2[n]1cccc2)c1c4cccc1)cccc3.Cl(=O)(=O)(=O)[O-].OC |
| Title of publication | Redox-inactive metal single-site molecular complexes: a new generation of electrocatalysts for oxygen evolution? |
| Authors of publication | Benkó, Tímea; Lukács, Dávid; Frey, Krisztina; Németh, Miklós; Móricz, Márta M.; Liu, Dongyu; Kováts, Éva; May, Nóra V.; Vayssieres, Lionel; Li, Mingtao; Pap, József S. |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 19 |
| Pages of publication | 6411 - 6424 |
| a | 12.4454 ± 0.0003 Å |
| b | 13.2667 ± 0.0004 Å |
| c | 16.8433 ± 0.0005 Å |
| α | 76.118 ± 0.002° |
| β | 87.983 ± 0.002° |
| γ | 82.56 ± 0.002° |
| Cell volume | 2677.01 ± 0.13 Å3 |
| Cell temperature | 100.02 ± 0.1 K |
| Ambient diffraction temperature | 100.02 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276143 (current) | 2022-06-22 | cif/1 Fixing Z values and formulae |
1564378.cif |
| 270342 | 2021-11-06 | cif/ Updating files of 1564378, 1564379 Original log message: Adding full bibliography for 1564378--1564379.cif. |
1564378.cif |
| 268138 | 2021-08-20 | cif/ Adding structures of 1564378, 1564379 via cif-deposit CGI script. |
1564378.cif |
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