Information card for entry 4106151

Structure parameters

• Common name: TAM(ophen-1,2-HOPO)2, uranyl complex
• Formula: C53 H78 N8 O22 U
• Calculated formula: C40 H48 N8 O14 U
• SMILES: [U]12345([O]=n6c(O5)cccc6C(=O)Nc5c(NC(=O)c6ccc(C(=O)Nc7ccccc7NC(=O)c7n(=[O]2)c(O4)ccc7)c(O3)c6O1)cccc5)(=O)=O.[N+](C)(C)(C)C.[N+](C)(C)(C)C.O.O
• Title of publication: Hexadentate Terephthalamide(bis-hydroxypyridinone) Ligands for Uranyl Chelation: Structural and Thermodynamic Consequences of Ligand Variation(1)
• Authors of publication: Géza Szigethy; Kenneth N. Raymond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 7942 - 7956
• a: 9.26 ± 0.0015 Å
• b: 13.259 ± 0.002 Å
• c: 23.405 ± 0.004 Å
• α: 79.417 ± 0.002°
• β: 86.227 ± 0.002°
• γ: 88.558 ± 0.002°
• Cell volume: 2818.4 ± 0.8 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0723
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No