Information card for entry 4345018

Structure parameters

• Formula: Na4 O17 U
• Calculated formula: Na4 O17 U
• SMILES: O1[U]23(=O)(OO3)(OO2)(O1)=O.[Na+].[Na+].O.[Na+].O.O.O.O.[Na+].O.O.O.O
• Title of publication: Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes.
• Authors of publication: Dembowski, Mateusz; Bernales, Varinia; Qiu, Jie; Hickam, Sarah; Gaspar, Gabriel; Gagliardi, Laura; Burns, Peter C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1574 - 1580
• a: 6.4319 ± 0.0005 Å
• b: 17.2466 ± 0.0014 Å
• c: 14.2006 ± 0.0012 Å
• α: 90°
• β: 95.5593 ± 0.0009°
• γ: 90°
• Cell volume: 1567.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No