Information card for entry 4106148

Structure parameters

• Common name: o-phen(1,2-HOPO)2 uranyl complex
• Formula: C20.13 H18.5 N4 O9.13 S U
• Calculated formula: C20.125 H18.5 N4 O9.125 S U
• 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: 8.2812 ± 0.0013 Å
• b: 17.169 ± 0.003 Å
• c: 18.399 ± 0.003 Å
• α: 62.678 ± 0.002°
• β: 89.739 ± 0.002°
• γ: 86.387 ± 0.003°
• Cell volume: 2318.6 ± 0.7 ų
• Cell temperature: 176 ± 2 K
• Ambient diffraction temperature: 176 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No