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Information card for entry 4327599
Preview
| Coordinates | 4327599.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 N4 O7 |
|---|---|
| Calculated formula | C21 H20 N4 O7 |
| SMILES | O.OC(=O)c1nc(C[NH+](Cc2nc(ccc2)C(=O)O)Cc2nc(ccc2)C(=O)[O-])ccc1 |
| Title of publication | Solid-State and Solution Properties of the Lanthanide Complexes of a New Heptadentate Tripodal Ligand: A Route to Gadolinium Complexes with an Improved Relaxation Efficiency |
| Authors of publication | Yann Bretonnière; Marinella Mazzanti; Jacques Pécaut; Frank A. Dunand; André E. Merbach |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 6737 - 6745 |
| a | 8.1463 ± 0.0006 Å |
| b | 8.8814 ± 0.0007 Å |
| c | 14.8 ± 0.0012 Å |
| α | 85.774 ± 0.002° |
| β | 82.272 ± 0.001° |
| γ | 71.784 ± 0.001° |
| Cell volume | 1007.32 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4327599.cif |
| 179378 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/75. |
4327599.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327599.cif |
| 61421 | 2012-07-04 | cif/ Adding structures of 4327599 via cif-deposit CGI script. |
4327599.cif |
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Users of the data should acknowledge the original authors of the
structural data.