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Information card for entry 7219182
Preview
| Coordinates | 7219182.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | DDJS-48 |
|---|---|
| Formula | C35 H41 Cl2 Cu3 N5 O18 |
| Calculated formula | C35 H41 Cl2 Cu3 N5 O18 |
| SMILES | [Cu]12([n]3c(cccc3C[OH]2)C[O]1[Cu]12[n]3c(cccc3CO2)CO1)[n]1c(cccc1CO)CO.[Cu]12([n]3c(cccc3CO)CO)[n]3c(cccc3C[OH]2)CO1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Structure, magnetism and catecholase activity of the first dicopper(II) complex having a single μ-alkoxo bridge |
| Authors of publication | Das, Debasis; Adhikari, Sangita; Banerjee, Arnab; Nandy, Sandip; Fondo, Matilde; Sanmartin, Jesus |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| a | 11.1962 ± 0.0005 Å |
| b | 15.1146 ± 0.0007 Å |
| c | 11.9446 ± 0.0005 Å |
| α | 90° |
| β | 94.215 ± 0.002° |
| γ | 90° |
| Cell volume | 2015.87 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0698 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219182.cif |
| 180522 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/91. |
7219182.cif |
| 129034 | 2014-12-24 | cif/ Adding structures of 7219182, 7219183 via cif-deposit CGI script. |
7219182.cif |
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Users of the data should acknowledge the original authors of the
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