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Information card for entry 2241954
Preview
| Coordinates | 2241954.cif |
|---|---|
| Structure factors | 2241954.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethylammonium aniline-4-sulfonate anilinium-4-sulfonate |
|---|---|
| Formula | C16 H25 N3 O6 S2 |
| Calculated formula | C16 H25 N3 O6 S2 |
| SMILES | [NH2+](CC)CC.S(=O)(=O)([O-])c1ccc([NH3+])cc1.S(=O)(=O)([O-])c1ccc(N)cc1 |
| Title of publication | Crystal structure of diethylammonium aniline-4-sulfonate anilinium-4-sulfonate |
| Authors of publication | Toure, Assane; Diop, Libasse; Diop, Cheikh Abdoul Khadir; Oliver, Allen G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1830 - 1832 |
| a | 11.419 ± 0.003 Å |
| b | 5.6731 ± 0.0016 Å |
| c | 15.226 ± 0.004 Å |
| α | 90° |
| β | 95.53 ± 0.004° |
| γ | 90° |
| Cell volume | 981.8 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0768 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188575 (current) | 2016-11-19 | cif/ hkl/ Adding structures of 2241954 via cif-deposit CGI script. |
2241954.cif 2241954.hkl |
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Users of the data should acknowledge the original authors of the
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