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Information card for entry 7213927
Preview
Coordinates | 7213927.cif |
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Original paper (by DOI) | HTML |
Common name | 3,4-diaminopyridinium_sulfate_dihydrate |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7213927.html
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Users of the data should acknowledge the original authors of the
structural data.