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Information card for entry 4133963
Preview
| Coordinates | 4133963.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [mCH]Cu(O2N)(ClO4)2 |
|---|---|
| Formula | C35 H49 Cl2 Cu N7 O13 |
| Calculated formula | C35 H49 Cl2 Cu N7 O13 |
| SMILES | [Cu]123(ON=O)[N]45CC[NH]1Cc1cccc(OCC[NH+](CCOc6cccc(C[NH]2CC4)c6)CCOc2cccc(C[NH]3CC5)c2)c1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC |
| Title of publication | Phenol Reduces Nitrite to NO at Copper(II): Role of a Proton-Responsive Outer Coordination Sphere in Phenol Oxidation. |
| Authors of publication | Mondal, Aditesh; Reddy, Kiran P.; Bertke, Jeffery A.; Kundu, Subrata |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 4 |
| Pages of publication | 1726 - 1730 |
| a | 16.0633 ± 0.0014 Å |
| b | 13.4867 ± 0.0011 Å |
| c | 18.5991 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4029.3 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0734 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.0785 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133963.cif |
| 247532 | 2020-02-04 | cif/ Updating files of 4133963, 4133964, 4133965, 4133966 Original log message: Adding full bibliography for 4133963--4133966.cif. |
4133963.cif |
| 246883 | 2020-01-16 | cif/ Adding structures of 4133963 via cif-deposit CGI script. |
4133963.cif |
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Users of the data should acknowledge the original authors of the
structural data.