Information card for entry 4106154

Structure parameters

• Common name: TAM(o-phen-3,2-HOPO)2 uranyl complex
• Formula: C44 H56 N8 O14 U
• Calculated formula: C44 H56 N8 O14 U
• SMILES: [N+](C)(C)(C)C.O=[U]123(=O)Oc4c(=O)n(C)ccc4C(=O)Nc4ccccc4NC(=O)c4c(O2)c(O3)c(C(=O)Nc2c(cccc2)NC(=O)c2c(c(=O)n(C)cc2)O1)cc4.OC.[N+](C)(C)(C)C.OC
• 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: 16.97 ± 0.002 Å
• b: 12.5873 ± 0.0018 Å
• c: 22.161 ± 0.003 Å
• α: 90°
• β: 108.948 ± 0.002°
• γ: 90°
• Cell volume: 4477.2 ± 1 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No