Information card for entry 2238056
Chemical name |
2,4,6-Triamino-1,3,5-triazin-1-ium 3-(prop-2-enoyloxy)propanoate acrylic acid monosolvate monohydrate |
Formula |
C12 H20 N6 O7 |
Calculated formula |
C12 H20 N6 O7 |
SMILES |
c1([nH+]c(nc(n1)N)N)N.C=CC(=O)O.C(=O)(CCOC(=O)C=C)[O-].O |
Title of publication |
2,4,6-Triamino-1,3,5-triazin-1-ium 3-(prop-2-enoyloxy)propanoate acrylic acid monosolvate monohydrate |
Authors of publication |
Sangeetha, V.; Kanagathara, N.; Chakkaravarthi, G.; Marchewka, M. K.; Anbalagan, G. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2013 |
Journal volume |
69 |
Journal issue |
5 |
Pages of publication |
o741 |
a |
4.848 ± 0.00001 Å |
b |
12.42 ± 0.0002 Å |
c |
14.885 ± 0.0003 Å |
α |
101.01 ± 0.001° |
β |
92.652 ± 0.001° |
γ |
94.117 ± 0.001° |
Cell volume |
875.84 ± 0.02 Å3 |
Cell temperature |
295 ± 2 K |
Ambient diffraction temperature |
295 ± 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 |
0.0765 |
Residual factor for significantly intense reflections |
0.0594 |
Weighted residual factors for significantly intense reflections |
0.1851 |
Weighted residual factors for all reflections included in the refinement |
0.2035 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.065 |
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/2238056.html