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Information card for entry 2311486
Preview
| Coordinates | 2311486.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | bis(4-4'-diammonio-diphenyl)sulfone tetra(nitrate) monohydrate |
|---|---|
| Chemical name | Bis[bis(4-azaniumylphenyl) sulfone] tetranitrate monohydrate |
| Formula | C12 H15 N8 O8.5 S |
| Calculated formula | C12 H15 N4 O8.5 S |
| SMILES | S(=O)(=O)(c1ccc([NH3+])cc1)c1ccc([NH3+])cc1.O=N(=O)[O-].O=N(=O)[O-].O |
| Title of publication | Crystal structure of bis[bis(4-azaniumylphenyl) sulfone] tetranitrate monohydrate. |
| Authors of publication | Benahsene, Amani Hind; Bendjeddou, Lamia; Merazig, Hocine |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 11 |
| Pages of publication | 1721 - 1725 |
| a | 9.366 ± 0.005 Å |
| b | 15.203 ± 0.005 Å |
| c | 23.07 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3285 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1241 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1613 |
| Weighted residual factors for all reflections included in the refinement | 0.2008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311486.cif |
| 279947 | 2022-12-20 | /cif/2: Fixing some Z values and formulae |
2311486.cif |
| 245922 | 2019-12-25 | cif/ Adding structures of 2311486 via cif-deposit CGI script. |
2311486.cif |
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Users of the data should acknowledge the original authors of the
structural data.