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Information card for entry 2241979
Preview
| Coordinates | 2241979.cif |
|---|---|
| Structure factors | 2241979.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | [Cu cyclen](ClO4)2 |
|---|---|
| Chemical name | (Perchlorato-κ<i>O</i>)(1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>)copper(II) perchlorate |
| Formula | C8 H20 Cl2 Cu N4 O8 |
| Calculated formula | C8 H20 Cl2 Cu N4 O8 |
| SMILES | C1C[NH]2CC[NH]3CC[NH]4CC[NH]1[Cu]234OCl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Crystal structure of (perchlorato-κ<i>O</i>)(1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>)copper(II) perchlorate |
| Authors of publication | Gray, Jessica L.; Gerlach, Deidra L.; Papish, Elizabeth T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 31 - 34 |
| a | 8.9387 ± 0.0002 Å |
| b | 15.0607 ± 0.0004 Å |
| c | 11.9235 ± 0.0003 Å |
| α | 90° |
| β | 92.949 ± 0.001° |
| γ | 90° |
| Cell volume | 1603.05 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0297 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241979.cif 2241979.hkl |
| 189033 | 2016-12-10 | cif/ hkl/ Adding structures of 2241979 via cif-deposit CGI script. |
2241979.cif 2241979.hkl |
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Users of the data should acknowledge the original authors of the
structural data.