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Information card for entry 7042445
Preview
Coordinates | 7042445.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | tetrakis(1-Hydroxy-6-(methylamino)carbonyl-1H-pyridin-2-onate)-zirconium tetrahydrate |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7042445.html
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Users of the data should acknowledge the original authors of the
structural data.