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Information card for entry 4126786
Preview
| Coordinates | 4126786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126786.cif |
| 203795 | 2017-11-30 | cif/ Adding structures of 4126784, 4126785, 4126786 via cif-deposit CGI script. |
4126786.cif |
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.
Users of the data should acknowledge the original authors of the
structural data.