Information card for entry 1540533

Structure parameters

• Formula: C16 H22 N4 O6 U
• Calculated formula: C16 H22 N4 O6 U
• SMILES: [U]12(=O)(=O)(O[N]1=C(N)c1ccccc1)(O[N]2=C(N)c1ccccc1)([OH]C)[OH]C
• Title of publication: XAFS investigation of polyamidoxime-bound uranyl contests the paradigm from small molecule studies
• Authors of publication: Abney, C. W.; Mayes, R. T.; Piechowicz, M.; Lin, Z.; Bryantsev, V. S.; Veith, G. M.; Dai, S.; Lin, W.
• Journal of publication: Energy Environ. Sci.
• Year of publication: 2016
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 448
• a: 10.4376 ± 0.0008 Å
• b: 5.7148 ± 0.0004 Å
• c: 15.9916 ± 0.0011 Å
• α: 90°
• β: 102.543 ± 0.002°
• γ: 90°
• Cell volume: 931.11 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No