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Information card for entry 4123700
Preview
| Coordinates | 4123700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H40 Cu N6 O7 |
|---|---|
| Calculated formula | C21 H40 Cu N6 O7 |
| Title of publication | Redox Non-innocent Ligand Controls Water Oxidation Overpotential in a New Family of Mononuclear Cu-Based Efficient Catalysts. |
| Authors of publication | Garrido-Barros, Pablo; Funes-Ardoiz, Ignacio; Drouet, Samuel; Benet-Buchholz, Jordi; Maseras, Feliu; Llobet, Antoni |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 21 |
| Pages of publication | 6758 - 6761 |
| a | 11.9851 ± 0.0019 Å |
| b | 16.023 ± 0.003 Å |
| c | 26.249 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5040.8 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0932 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1342 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.321 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4123700.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123700.cif |
| 138234 | 2015-06-05 | cif/ Updating files of 4123699, 4123700, 4123701 Original log message: Adding full bibliography for 4123699--4123701.cif. |
4123700.cif |
| 137262 | 2015-05-23 | cif/ Adding structures of 4123699, 4123700, 4123701 via cif-deposit CGI script. |
4123700.cif |
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Users of the data should acknowledge the original authors of the
structural data.