Information card for entry 7042446

Structure parameters

• Chemical name: tetrakis(3-Hydroxy-1-[3-(methylamino)-3-oxopropyl]-1H-pyridin-2-onate)-zirconium pentahydrate
• Formula: C36 H54 N8 O17 Zr
• Calculated formula: C36 H54 N8 O17 Zr
• SMILES: [Zr]1234([O]=c5n(cccc5O1)CCC(=O)NC)([O]=c1n(cccc1O2)CCC(=O)NC)([O]=c1n(cccc1O3)CCC(=O)NC)[O]=c1n(cccc1O4)CCC(=O)NC.O.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: 8.7979 ± 0.0011 Å
• b: 14.9292 ± 0.0018 Å
• c: 17.718 ± 0.0019 Å
• α: 106.292 ± 0.006°
• β: 93.813 ± 0.006°
• γ: 103.366 ± 0.006°
• Cell volume: 2151.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No