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Information card for entry 1558604
Preview
| Coordinates | 1558604.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N(6),N(6)-Dimethyladeninium Hemisulfate Hydrate |
|---|---|
| Formula | C14 H24 N10 O6 S |
| Calculated formula | C14 N10 O6 S |
| SMILES | S(=O)(=O)([O-])[O-].n1cnc2[nH+]cnc2c1N(C)C.n1cnc2[nH+]cnc2c1N(C)C.O.O |
| Title of publication | Crystal Structure of N(6),N(6)-Dimethyladeninium Hemisulfate Hydrate. The Tautomerism of N(6)-Substituted Adeninium Ions Elucidated by Molecular-Packing Analysis |
| Authors of publication | Dahl, Tor |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1993 |
| Journal volume | 47 |
| Pages of publication | 38 - 42 |
| a | 7.003 ± 0.003 Å |
| b | 41.213 ± 0.011 Å |
| c | 7.062 ± 0.002 Å |
| α | 90° |
| β | 101.47 ± 0.03° |
| γ | 90° |
| Cell volume | 1997.5 ± 1.2 Å3 |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276143 (current) | 2022-06-22 | cif/1 Fixing Z values and formulae |
1558604.cif |
| 254345 | 2020-07-17 | cif/ Adding structures of 1558604 via cif-deposit CGI script. |
1558604.cif |
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