Information card for entry 2018133
Chemical name |
bis(2-amino-3-methylpyridin-1-ium) 3,4,5,6-tetrachlorophthalate‒ 3,4,5,6-tetrachlorophthalic acid (1/1) |
Formula |
C28 H20 Cl8 N4 O8 |
Calculated formula |
C28 H20 Cl8 N4 O8 |
SMILES |
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)[O-])C(=O)[O-].c1(c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)O)C(=O)O.c1(c(ccc[nH+]1)C)N.c1(c(ccc[nH+]1)C)N |
Title of publication |
Two hydration products of 3,4,5,6-tetrachloro-<i>N</i>-(methyl-2-pyridyl)phthalmic acids |
Authors of publication |
Waddell, Paul G.; Hulse, Jeremy O. S.; Cole, Jacqueline M. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
7 |
Pages of publication |
o255 - o258 |
a |
8.6972 ± 0.0017 Å |
b |
13.762 ± 0.003 Å |
c |
15.381 ± 0.003 Å |
α |
69.388 ± 0.009° |
β |
75.342 ± 0.01° |
γ |
72.618 ± 0.001° |
Cell volume |
1621.7 ± 0.6 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 |
0.0397 |
Residual factor for significantly intense reflections |
0.0362 |
Weighted residual factors for all reflections included in the refinement |
0.0904 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.066 |
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/2018133.html