Information card for entry 4316082

Structure parameters

• Common name: UO2[o-phen(Me-3,2-HOPO)][DMSO]
• Formula: C22 H22 N4 O9 S U
• Calculated formula: C22 H22 N4 O9 S U
• SMILES: [U]123(=O)(=O)([O]=c4n(ccc(C(=O)Nc5c(NC(=O)c6ccn(C)c(=[O]3)c6O2)cccc5)c4O1)C)[O]=S(C)C
• Title of publication: Influence of Linker Geometry on Uranyl Complexation by Rigidly Linked Bis(3-hydroxy-N-methyl-pyridin-2-one)
• Authors of publication: Géza Szigethy; Kenneth N. Raymond
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6755 - 6765
• a: 13.7333 ± 0.0007 Å
• b: 13.6987 ± 0.0007 Å
• c: 13.837 ± 0.0007 Å
• α: 90°
• β: 112.053 ± 0.001°
• γ: 90°
• Cell volume: 2412.7 ± 0.2 ų
• Cell temperature: 161 ± 2 K
• Ambient diffraction temperature: 161 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No