Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7213927
Preview
| Coordinates | 7213927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3,4-diaminopyridinium_sulfate_dihydrate |
|---|---|
| Formula | C5 H13 N3 O6 S |
| Calculated formula | C5 H13 N3 O6 S |
| SMILES | [nH+]1cc([NH3+])c(N)cc1.S(=O)(=O)([O-])[O-].O.O |
| Title of publication | Anhydrates and/or hydrates in nitrate, sulphate and phosphate salts of 4-aminopyridine, (4-AP) and 3,4-diaminopyridine (3,4-DAP): the role of the water molecules in the hydrates |
| Authors of publication | Hursthouse, Michael B.; Montis, Riccardo; Niitsoo, Liisa; Sarson, Jonathan; Threlfall, Terence L.; Asiri, Abdullah Mohamed; Khan, Salman Ahmad; Obaid, Abdullah Yousef; Al-Harbi, Laila Mohammad |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 11 |
| Pages of publication | 2205 |
| a | 6.9429 ± 0.0003 Å |
| b | 10.2338 ± 0.0005 Å |
| c | 14.5568 ± 0.0008 Å |
| α | 103.319 ± 0.002° |
| β | 100.97 ± 0.003° |
| γ | 92.592 ± 0.003° |
| Cell volume | 983.78 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0981 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1381 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180470 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/39. |
7213927.cif |
| 105209 | 2014-03-11 | cif/ Adding structures of 7213919, 7213920, 7213921, 7213922, 7213923, 7213924, 7213925, 7213926, 7213927 via cif-deposit CGI script. |
7213927.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.