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Information card for entry 7004997
Preview
| Coordinates | 7004997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H32 Cu2 N6 O8 |
|---|---|
| Calculated formula | C25 H32 Cu2 N6 O8 |
| SMILES | [Cu]12(n3[n]4[Cu]5([N](=Cc4cc3C=[N]1CCc1[n]2cccc1)CCc1[n]5cccc1)([OH2])([OH2])OC(=O)C)(OC(=O)C)OC(=O)C |
| 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 | 8.7717 ± 0.0005 Å |
| b | 12.2099 ± 0.0008 Å |
| c | 14.7707 ± 0.0009 Å |
| α | 103.909 ± 0.003° |
| β | 102.286 ± 0.003° |
| γ | 106.107 ± 0.003° |
| Cell volume | 1407.49 ± 0.16 Å3 |
| Cell temperature | 89 ± 2 K |
| Ambient diffraction temperature | 89 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0428 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.0704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
7004997.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. |
7004997.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7004997.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7004997.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7004997.cif |
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