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Information card for entry 4116425
Preview
| Coordinates | 4116425.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H43 N8 O5.5 |
|---|---|
| Calculated formula | C20 H43 N8 O5.5 |
| SMILES | O=C(NC)CN1CCN(CCN(CCN(CC1)CC(=O)NC)CC(=O)NC)CC(=O)NC.O.O |
| Title of publication | NMR, Relaxometric, and Structural Studies of the Hydration and Exchange Dynamics of Cationic Lanthanide Complexes of Macrocyclic Tetraamide Ligands |
| Authors of publication | Silvio Aime; Alessandro Barge; James I. Bruce; Mauro Botta; Judith A. K. Howard; Janet M. Moloney; David Parker; Alvaro S. de Sousa; Mark Woods |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Pages of publication | 5762 - 5771 |
| a | 32.517 ± 0.007 Å |
| b | 8.723 ± 0.0017 Å |
| c | 18.638 ± 0.004 Å |
| α | 90° |
| β | 106.13 ± 0.03° |
| γ | 90° |
| Cell volume | 5078 ± 2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0952 |
| Residual factor for significantly intense reflections | 0.0765 |
| Weighted residual factors for significantly intense reflections | 0.1956 |
| Weighted residual factors for all reflections included in the refinement | 0.2179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4116425.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4116425.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4116425.cif |
| 71044 | 2013-01-16 | cif/ Adding structures of 4116425 via cif-deposit CGI script. |
4116425.cif |
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Users of the data should acknowledge the original authors of the
structural data.