Information card for entry 4126789

Structure parameters

• Common name: ammonium thorium pentanitrate hydrate
• Formula: H14 N6 O20 Th
• Calculated formula: H14 N6 O20 Th
• SMILES: [Th]12345([O]=N(=O)O1)([O]=N(=O)O3)([O]=N(=O)O2)([O]=N(=O)O4)([O]=N(=O)O5)([OH2])[OH2].[NH4+].O.O.O
• Title of publication: Influence of Counter-Cation Hydration Enthalpies on the Formation of Molecular Complexes: A Thorium-Nitrate Example.
• Authors of publication: Jin, Geng Bang; Lin, Jian; Estes, Shanna L.; Skanthakumar, Suntharalingam; Soderholm, Lynda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 14.6636 ± 0.0005 Å
• b: 16.3759 ± 0.0006 Å
• c: 14.9374 ± 0.0006 Å
• α: 90°
• β: 107.749 ± 0.0005°
• γ: 90°
• Cell volume: 3416.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0326
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No