Information card for entry 7115773

Structure parameters

• Chemical name: di(aqua)4,5-diamidoximatoimidazoledioxouranium(VI) trihydrate
• Formula: C5 H16 N6 O9 U
• Calculated formula: C5 H16 N6 O9 U
• SMILES: [U]123(=O)(=O)(O[N]2=C(N)c2nc[nH]c2C(=[N]3O1)N)([OH2])[OH2].O.O.O
• Title of publication: Structural clues to UO2^2+^/VO^2+^ competition in seawater extraction using amidoxime-based extractants
• Authors of publication: Steven P. Kelley; Patrick S. Barber; Peter H. K. Mullins; Robin D. Rogers
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12504
• a: 12.738 ± 0.0006 Å
• b: 21.4891 ± 0.0011 Å
• c: 10.819 ± 0.0006 Å
• α: 90°
• β: 67.784 ± 0.002°
• γ: 90°
• Cell volume: 2741.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No