Information card for entry 4106153

Structure parameters

• Common name: TAM(en-3,2-HOPO)2 uranyl complex
• Formula: C40 H60 N8 O14 U
• Calculated formula: C40 H60 N8 O14 U
• SMILES: Cn1c2O[U]3456(=O)(Oc2c(cc1)C(=O)NCCNC(=O)c1c(O3)c(O6)c(C(=O)NCCNC(=O)c2c(c(=[O]4)n(C)cc2)O5)cc1)=O.[N+](C)(C)(C)C.O=C(C)C.[N+](C)(C)(C)C.O=C(C)C
• 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: 17.686 ± 0.003 Å
• b: 17.686 ± 0.003 Å
• c: 14.605 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4568.4 ± 1.4 ų
• Cell temperature: 144 ± 2 K
• Ambient diffraction temperature: 144 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No