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Information card for entry 7004998
Preview
| Coordinates | 7004998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H34 Cu2 N8 O7 |
|---|---|
| Calculated formula | C22 H34 Cu2 N8 O7 |
| SMILES | [Cu]123(n4[n]5[Cu]67([n]8n3c3C=[N]2CCC[N]1=Cc4cc5C=[N]7CCC[N]6=Cc8c3)OC(=O)C)OC(=O)C.CO.CO.O |
| Title of publication | Dicopper(II) complexes of a new pyrazolate-containing Schiff-base macrocycle and related acyclic ligand. |
| Authors of publication | de Geest, Duncan J.; Noble, Andy; Moubaraki, Boujemaa; Murray, Keith S.; Larsen, David S.; Brooker, Sally |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 4 |
| Pages of publication | 467 - 475 |
| a | 7.6521 ± 0.0005 Å |
| b | 29.525 ± 0.002 Å |
| c | 12.4181 ± 0.0008 Å |
| α | 90° |
| β | 96.076 ± 0.002° |
| γ | 90° |
| Cell volume | 2789.8 ± 0.3 Å3 |
| Cell temperature | 89 ± 2 K |
| Ambient diffraction temperature | 89 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0569 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1402 |
| Weighted residual factors for all reflections included in the refinement | 0.1411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.244 |
| 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. |
7004998.cif |
| 179753 | 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 7/00/49. |
7004998.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7004998.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7004998.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7004998.cif |
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