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Information card for entry 7053079
Preview
| Coordinates | 7053079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H22 Cu N4 O6 |
|---|---|
| Calculated formula | C28 H22 Cu N4 O6 |
| SMILES | [n]1(cn(cc1)C)[Cu]12([n]3cn(cc3)C)([O]=C3C(=CC(=O)c4ccccc34)O1)[O]=C1C(=CC(=O)c3ccccc13)O2 |
| Title of publication | Electrochemical synthesis and structural characterization of homoleptic and heteroleptic cobalt, nickel, copper, zinc and cadmium compounds with the 2-hydroxy-1,4-naphthoquinone ligand |
| Authors of publication | Casanova, Isabel; Sousa-Pedrares, Antonio; Viqueira, Joaquin; Durán, María L.; Romero, Jaime; Sousa, Antonio; García-Vázquez, José A. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2013 |
| Journal volume | 37 |
| Journal issue | 8 |
| Pages of publication | 2303 |
| a | 8.2341 ± 0.0001 Å |
| b | 8.2839 ± 0.0002 Å |
| c | 11.321 ± 0.0001 Å |
| α | 69.656 ± 0.001° |
| β | 72.198 ± 0.001° |
| γ | 61.084 ± 0.001° |
| Cell volume | 624.801 ± 0.019 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0923 |
| Residual factor for significantly intense reflections | 0.0636 |
| Weighted residual factors for significantly intense reflections | 0.1322 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053079.cif |
| 180084 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30. |
7053079.cif |
| 87711 | 2013-08-27 | cif/ Adding structures of 7053075, 7053076, 7053077, 7053078, 7053079, 7053080 via cif-deposit CGI script. |
7053079.cif |
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Users of the data should acknowledge the original authors of the
structural data.