Information card for entry 7032797

Structure parameters

• Formula: C36 H68 Al2 N6 O40 U2
• Calculated formula: C36 H68 Al2 N6 O40 U2
• SMILES: C1(=O)C23CC4[O]5[U]678([O]2[Al]29(O1)([O]6C(C(=O)O7)(CC(=O)O9)CC(=O)O2)OC(=O)C3)(=O)(=O)[O]1C(CC23C(=O)O[Al]679([O]2[U]251([O]6C(C(=O)O2)(CC(=O)O9)CC(=O)O7)(=O)([O]=4)=O)OC(=O)C3)=[O]8.[NH2+]1CC[NH2+]CC1.[NH2+]1CC[NH2+]CC1.O.O.O.O.[NH2+]1CC[NH2+]CC1.O.O.O.O
• Title of publication: Structural characterization of environmentally relevant ternary uranyl citrate complexes present in aqueous solutions and solid state materials.
• Authors of publication: Basile, Madeline; Unruh, Daniel K.; Flores, Erin; Johns, Adam; Forbes, Tori Z.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2597 - 2605
• a: 9.4451 ± 0.001 Å
• b: 30.53 ± 0.003 Å
• c: 9.7188 ± 0.0011 Å
• α: 90°
• β: 95.311 ± 0.003°
• γ: 90°
• Cell volume: 2790.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No