Information card for entry 2208429
Chemical name |
propane-1,3-diaminium‒pyridine-2,6-dicarboxylate‒pyridine-2,6-dicarboxylic acid—water (2/2/2/5) |
Formula |
C17 H25 N4 O10.5 |
Calculated formula |
C17 H25 N4 O10.5 |
SMILES |
n1c(C(=O)[O-])cccc1C(=O)O.n1c(C(=O)O)cccc1C(=O)[O-].[NH3+]CCC[NH3+].O.O.O |
Title of publication |
A proton transfer compound: propane-1,3-diaminium‒pyridine-2,6-dicarboxylate‒pyridine-2,6-dicarboxylic acid‒water (2/2/2/5) |
Authors of publication |
Aghabozorg, Hossein; Ghadermazi, Mohammad; Ramezanipour, Farshid |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
3 |
Pages of publication |
o1143 - o1146 |
a |
7.8724 ± 0.0016 Å |
b |
13.534 ± 0.003 Å |
c |
20.986 ± 0.004 Å |
α |
106.64 ± 0.03° |
β |
90.54 ± 0.03° |
γ |
106.54 ± 0.03° |
Cell volume |
2043.6 ± 0.9 Å3 |
Cell temperature |
193 ± 2 K |
Ambient diffraction temperature |
193 ± 2 K |
Number of distinct elements |
4 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.1898 |
Residual factor for significantly intense reflections |
0.0682 |
Weighted residual factors for significantly intense reflections |
0.1214 |
Weighted residual factors for all reflections included in the refinement |
0.1383 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.018 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2208429.html