Information card for entry 7115360

Structure parameters

• Formula: C16 H32 N2 Na2 O20 S2 U
• Calculated formula: C16 H12 N2 Na2 O20 S2 U
• SMILES: [U]123([N](=Cc4c(O2)ccc(S(=O)(=O)[O-])c4)CC[N]1=Cc1c(O3)ccc(S(=O)(=O)[O-])c1)(=O)(=O)[OH2].[Na+].[Na+].O.O.O.O.O.O.O.O.O
• Title of publication: Challenging conventional f-element separation chemistry - reversing uranyl(VI)/lanthanide(III) solvent extraction selectivity
• Authors of publication: C. A. Hawkins; C. G. Bustillos; R. Copping; B. L. Scott; I. May; M. Nilsson
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8670
• a: 8.422 ± 0.0011 Å
• b: 9.3646 ± 0.0012 Å
• c: 19.946 ± 0.003 Å
• α: 89.043 ± 0.001°
• β: 88.581 ± 0.001°
• γ: 72.24 ± 0.001°
• Cell volume: 1497.6 ± 0.4 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.017
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.753
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No