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Information card for entry 7012497
Preview
| Coordinates | 7012497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H58 Cu N6 O9 |
|---|---|
| Calculated formula | C40 H58 Cu N6 O9 |
| SMILES | C1CC[N]2(CC[N]3([Cu]42([N]1(Cc1ccccc1)CC[N]4(CCC3)Cc1ccccc1)[OH2])Cc1ccccc1)Cc1ccccc1.N(=O)(=O)[O-].OC.N(=O)(=O)[O-].OC |
| Title of publication | Macrocyclic ligand design. Interaction of a series of successively N-benzylated derivatives of 1,4,8,11-tetraazacyclotetradecane (cyclam) with copper(ii) and nickel(ii) |
| Authors of publication | Dong, Ying; Lawrance, Geoffrey A.; Lindoy, Leonard F.; Turner, Peter |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 8 |
| Pages of publication | 1567 |
| a | 24.2 ± 0.012 Å |
| b | 9.471 ± 0.005 Å |
| c | 18.229 ± 0.009 Å |
| α | 90° |
| β | 100.129 ± 0.009° |
| γ | 90° |
| Cell volume | 4113 ± 4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0571 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.131 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7012497.cif |
| 213973 | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7012497.cif |
| 179828 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/24. |
7012497.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012497.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012497.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012497.cif |
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