Information card for entry 4316086

Structure parameters

• Common name: m-xylene-bis-Me-3,2-HOPO, uranyl complex
• Formula: C25 H27 N5 O9 U
• Calculated formula: C25 H27 N5 O9 U
• SMILES: [U]123(Oc4c(=[O]2)n(ccc4C(=O)NCc2cc(ccc2)CNC(=O)c2c(c(=[O]3)n(cc2)C)O1)C)([O]=CN(C)C)(=O)=O
• 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: 10.7826 ± 0.0016 Å
• b: 11.6388 ± 0.0017 Å
• c: 11.6533 ± 0.0017 Å
• α: 109.684 ± 0.002°
• β: 94.916 ± 0.002°
• γ: 104.023 ± 0.002°
• Cell volume: 1313.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No