Information card for entry 2018132
Chemical name |
2-amino-6-methylpyridin-1-ium 2-carboxy-3,4,5,6-tetrachlorobenzoate |
Formula |
C14 H10 Cl4 N2 O4 |
Calculated formula |
C14 H10 Cl4 N2 O4 |
SMILES |
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)[O-])C(=O)O.c1(cccc(C)[nH+]1)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 |
9.441 ± 0.014 Å |
b |
12.56 ± 0.02 Å |
c |
13.69 ± 0.02 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1623 ± 4 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
5 |
Space group number |
29 |
Hermann-Mauguin space group symbol |
P c a 21 |
Hall space group symbol |
P 2c -2ac |
Residual factor for all reflections |
0.063 |
Residual factor for significantly intense reflections |
0.0571 |
Weighted residual factors for all reflections included in the refinement |
0.1274 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.103 |
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/2018132.html