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Information card for entry 4344564
Preview
| Coordinates | 4344564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H30 Cl2 Cu N6 O8 S2 |
|---|---|
| Calculated formula | C18 H30 Cl2 Cu N6 O8 S2 |
| SMILES | C1[N]23CCC[NH]4CC[N]56[Cu]34([n]3c(C2)scc3)([NH](C1)CCC5)[n]1c(C6)scc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Cyclams with Ambidentate Methylthiazolyl Pendants for Stable, Inert, and Selective Cu(II) Coordination. |
| Authors of publication | Rodríguez-Rodríguez, Aurora; Halime, Zakaria; Lima, Luís M P; Beyler, Maryline; Deniaud, David; Le Poul, Nicolas; Delgado, Rita; Platas-Iglesias, Carlos; Patinec, Véronique; Tripier, Raphaël |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 2 |
| Pages of publication | 619 - 632 |
| a | 9.5052 ± 0.0003 Å |
| b | 14.0494 ± 0.0005 Å |
| c | 10.2388 ± 0.0004 Å |
| α | 90° |
| β | 109.904 ± 0.004° |
| γ | 90° |
| Cell volume | 1285.64 ± 0.09 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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 |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4344564.cif |
| 175497 | 2016-02-04 | cif/ Adding structures of 4344560, 4344561, 4344562, 4344563, 4344564 via cif-deposit CGI script. |
4344564.cif |
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Users of the data should acknowledge the original authors of the
structural data.