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Information card for entry 2015143
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Coordinates | 2015143.cif |
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Original IUCr paper | HTML |
Common name | pyrimethaminium(2+) nitrate |
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Chemical name | 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidine-1,3-diium dinitrate |
Formula | C12 H15 Cl N6 O6 |
Calculated formula | C12 H15 Cl N6 O6 |
SMILES | Clc1ccc(c2c([nH+]c([nH+]c2CC)N)N)cc1.O=N(=O)[O-].O=N(=O)[O-] |
Title of publication | Hydrogen-bonding patterns in pyrimethaminium dinitrate |
Authors of publication | Kasthuri Balasubramani; Packianathan Thomas Muthiah; Urszula Rychlewska; Agnieszka Plutecka |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 10 |
Pages of publication | o586 - o588 |
a | 32.7 ± 0.007 Å |
b | 12.926 ± 0.003 Å |
c | 16.065 ± 0.003 Å |
α | 90° |
β | 104.73 ± 0.03° |
γ | 90° |
Cell volume | 6567 ± 3 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1408 |
Residual factor for significantly intense reflections | 0.0594 |
Weighted residual factors for significantly intense reflections | 0.1544 |
Weighted residual factors for all reflections included in the refinement | 0.231 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2015143.html
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