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Information card for entry 7005044
Preview
| Coordinates | 7005044.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H38 Cu N4 O12 |
|---|---|
| Calculated formula | C18 H38 Cu N4 O12 |
| SMILES | C1CC[N]2(CC(=O)O)[Cu]3456[N]1(CC(=O)O3)CC[N]5(CCC[N]4(CC2)CC(=O)O6)CC(=O)O.O.O.O.O |
| Title of publication | Copper(II) cyclam-based complexes for radiopharmaceutical applications: synthesis and structural analysis. |
| Authors of publication | Silversides, Jon D.; Allan, Cheryll C.; Archibald, Stephen J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 9 |
| Pages of publication | 971 - 978 |
| a | 8.5304 ± 0.0015 Å |
| b | 15.337 ± 0.003 Å |
| c | 9.01 ± 0.002 Å |
| α | 90° |
| β | 90.472 ± 0.018° |
| γ | 90° |
| Cell volume | 1178.7 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0471 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7005044.cif |
| 179754 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/50. |
7005044.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005044.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005044.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005044.cif |
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Users of the data should acknowledge the original authors of the
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