Information card for entry 7032800

Structure parameters

• Formula: C36 H60 Fe2 N6 O36 U2
• Calculated formula: C36 H60 Fe2 N6 O36 U2
• SMILES: C12(C(=O)O[U]3456(=O)([O]2[Fe]27(OC(=O)CC(CC8[O]5[U]59%10(=O)([O]%11C%12(CC(=[O]3)[O]65)C(=O)O[Fe]3%11(OC(=O)C%12)([O]9C(C(=O)O%10)(CC(=O)[O-])CC(=O)O3)[OH2])(=O)[O]=8)(C(=O)O7)[O]42)(OC(=O)C1)[OH2])=O)CC(=O)[O-].[NH2+]1CC[NH2+]CC1.[NH2+]1CC[NH2+]CC1.O.[NH2+]1CC[NH2+]CC1.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: 8.1422 ± 0.0013 Å
• b: 11.376 ± 0.002 Å
• c: 14.798 ± 0.003 Å
• α: 84.551 ± 0.006°
• β: 89.29 ± 0.006°
• γ: 77.814 ± 0.006°
• Cell volume: 1333.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0715
• 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: No
• Has Fobs: No