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Information card for entry 7042445
Preview
| Coordinates | 7042445.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | tetrakis(1-Hydroxy-6-(methylamino)carbonyl-1H-pyridin-2-onate)-zirconium tetrahydrate |
|---|---|
| Formula | C28 H36 N8 O16 Zr |
| Calculated formula | C28 H36 N8 O16 Zr |
| SMILES | O1[Zr]234([O]=n5c(cccc5C(=O)NC)O2)([O]=n2c(cccc2C(=O)NC)O3)([O]=n2c1cccc2C(=O)NC)[O]=n1c(cccc1C(=O)NC)O4.O.O.O.O |
| Title of publication | Investigation of the complexation of (nat)Zr(iv) and (89)Zr(iv) by hydroxypyridinones for the development of chelators for PET imaging applications. |
| Authors of publication | Guérard, F; Beyler, M.; Lee, Y.-S.; Tripier, R.; Gestin, J.-F.; Brechbiel, M. W. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 14 |
| Pages of publication | 4749 - 4758 |
| a | 15.6724 ± 0.0009 Å |
| b | 9.7264 ± 0.0005 Å |
| c | 21.0842 ± 0.0012 Å |
| α | 90° |
| β | 92.694 ± 0.001° |
| γ | 90° |
| Cell volume | 3210.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0467 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7042445.cif |
| 196446 | 2017-05-06 | cif/ Updating files of 7042445, 7042446 Original log message: Adding full bibliography for 7042445--7042446.cif. |
7042445.cif |
| 194182 | 2017-03-11 | cif/ Adding structures of 7042445, 7042446 via cif-deposit CGI script. |
7042445.cif |
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