Information card for entry 4343219

Structure parameters

• Common name: dimer5
• Formula: C22 K N3 O19 U2
• Calculated formula: C22 K N3 O19 U2
• SMILES: [U]123(=O)([O]4[U]56([O]14)(OC(=O)c1[n]6c(C(=O)O5)ccc1)(=O)(=O)[OH2])(=O)(OC(=O)c1[n]3c(C(O2)=O)ccc1)[OH2].[K+].O.O.O.[N+](CC)(CC)(CC)CC
• Title of publication: Cation templating and electronic structure effects in uranyl cage clusters probed by the isolation of peroxide-bridged uranyl dimers.
• Authors of publication: Qiu, Jie; Vlaisavljevich, Bess; Jouffret, Laurent; Nguyen, Kevin; Szymanowski, Jennifer E. S.; Gagliardi, Laura; Burns, Peter C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 4445 - 4455
• a: 14.8 ± 0.004 Å
• b: 12.455 ± 0.003 Å
• c: 20.33 ± 0.003 Å
• α: 90°
• β: 119.641 ± 0.013°
• γ: 90°
• Cell volume: 3257.1 ± 1.3 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: 0.0468
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No