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Information card for entry 4327280
Preview
| Coordinates | 4327280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Cu2-(Me2Bztacn)2(ClO4)2 |
|---|---|
| Chemical name | bis(1,4-dimethyl-1,4,7-triazacyclononane)- bis-(u2-hydroxo)-dicopper(II)-diperchlorate |
| Formula | C30 H54 Cl2 Cu2 N6 O11 |
| Calculated formula | C30 H54 Cl2 Cu2 N6 O11 |
| SMILES | [Cu]123([N]4(CC[N]1(CC[N]2(CC4)C)C)Cc1ccccc1)[OH][Cu]12([N]4(CC[N]2(CC[N]1(CC4)C)C)Cc1ccccc1)[OH]3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O |
| Title of publication | Synthesis, X-ray Crystal Structures, Magnetism, and Phosphate Ester Cleavage Properties of Copper(II) Complexes of N-Substituted Derivatives of 1,4,7-Triazacyclononane |
| Authors of publication | Matthew J. Belousoff; Martin B. Duriska; Bim Graham; Stuart R. Batten; Boujemaa Moubaraki; Keith S. Murray; Leone Spiccia |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Pages of publication | 3746 - 3755 |
| a | 10.748 ± 0.002 Å |
| b | 16.733 ± 0.003 Å |
| c | 20.725 ± 0.004 Å |
| α | 90° |
| β | 96.39 ± 0.03° |
| γ | 90° |
| Cell volume | 3704.2 ± 1.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.116 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4327280.cif |
| 179375 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/72. |
4327280.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327280.cif |
| 60996 | 2012-06-20 | cif/ Adding structures of 4327280 via cif-deposit CGI script. |
4327280.cif |
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