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Information card for entry 7027204
Preview
| Coordinates | 7027204.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H56 N8 O4 |
|---|---|
| Calculated formula | C44 H56 N8 O4 |
| SMILES | C1CN(CC(=O)NCc2ccccc2)CCN(CCN(CCN1CC(=O)NCc1ccccc1)CC(=O)NCc1ccccc1)CC(=O)NCc1ccccc1 |
| Title of publication | Structural and photophysical behaviour of lanthanide complexes with a tetraazacyclododecane featuring carbamoyl pendant arms † |
| Authors of publication | Zucchi, Gaël; Scopelliti, Rosario; Pittet, Pierre-André; Bünzli, Jean-Claude G.; Rogers, Robin D. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 6 |
| Pages of publication | 931 |
| a | 13.036 ± 0.0011 Å |
| b | 16.1964 ± 0.0014 Å |
| c | 9.749 ± 0.0009 Å |
| α | 90° |
| β | 97.117 ± 0.003° |
| γ | 90° |
| Cell volume | 2042.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1815 |
| Residual factor for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections | 0.1732 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Goodness-of-fit parameter for all reflections | 1.027 |
| Goodness-of-fit parameter for significantly intense reflections | 1.183 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7027204.cif |
| 179978 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/72. |
7027204.cif |
| 95149 | 2014-01-28 | cif/ Adding structures of 7027204 via cif-deposit CGI script. |
7027204.cif |
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Users of the data should acknowledge the original authors of the
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