Information card for entry 4126786

Structure parameters

• Common name: tetrabutylammonium thorium hexanitrate
• Formula: C32 H72 N8 O18 Th
• Calculated formula: C32 H72 N8 O18 Th
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.N1(=[O][Th]23456(O1)(ON(=O)=[O]2)(ON(=O)=[O]5)([O]=N(=O)O3)(ON(=O)=[O]4)ON(=O)=[O]6)=O.C(CCC)[N+](CCCC)(CCCC)CCCC
• 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: 10.466 ± 0.0005 Å
• b: 19.18 ± 0.0009 Å
• c: 11.7254 ± 0.0006 Å
• α: 90°
• β: 93.3857 ± 0.0007°
• γ: 90°
• Cell volume: 2349.6 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0155
• Weighted residual factors for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections included in the refinement: 0.0355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No