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Information card for entry 7213926
Preview
Coordinates | 7213926.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | bis(3,4-diaminopyridinium)_sulfate_dihydrate |
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Formula | C10 H20 N6 O6 S |
Calculated formula | C10 H20 N6 O6 S |
SMILES | O=S(=O)([O-])[O-].c1c(c(cc[nH+]1)N)N.c1c(c(cc[nH+]1)N)N.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 | 15.2902 ± 0.001 Å |
b | 15.2902 ± 0.001 Å |
c | 13.2563 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3099.2 ± 0.3 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 88 |
Hermann-Mauguin space group symbol | I 41/a :2 |
Hall space group symbol | -I 4ad |
Residual factor for all reflections | 0.1177 |
Residual factor for significantly intense reflections | 0.0622 |
Weighted residual factors for significantly intense reflections | 0.154 |
Weighted residual factors for all reflections included in the refinement | 0.1768 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
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/7213926.html
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Users of the data should acknowledge the original authors of the
structural data.