Information card for entry 2015235

Structure parameters

• Chemical name: Poly[[[diaquadioxouranium(VI)]-μ~3~-nitriliotriacetato-κ^3^O:O':O''] trihydrate]
• Formula: C6 H17 N O13 U
• Calculated formula: C6 H16 N O13 U
• SMILES: [U]1(=O)(=O)([OH2])([OH2])OC(=O)C[NH+](CC(=O)[O-])CC(=O)O[U]2(=O)(=O)([OH2])([OH2])OC(=O)C[NH+](CC(=O)O1)CC(=O)O[U]1(=O)(=O)([OH2])([OH2])OC(=O)C[NH+](CC(=O)O2)CC(=O)O[U](=O)(=O)([OH2])([OH2])OC(=O)C[NH+](CC(=O)O1)CC(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Poly[[[diaquadioxouranium(VI)]-μ~3~-nitriliotriacetato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>''] trihydrate]
• Authors of publication: Grigoriev, Mikhail S.; Den Auwer, Christophe; Meyer, Daniel; Moisy, Philippe
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m163 - m165
• a: 10.8858 ± 0.0003 Å
• b: 9.953 ± 0.0002 Å
• c: 13.3275 ± 0.0003 Å
• α: 90°
• β: 95.0178 ± 0.0015°
• γ: 90°
• Cell volume: 1438.45 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No