Information card for entry 2220264
Chemical name |
tert-Butylammonium 2,3,4,5-tetrachloro-6-methoxycarbonylbenzoate |
Formula |
C13 H15 Cl4 N O4 |
Calculated formula |
C13 H15 Cl4 N O4 |
SMILES |
Clc1c(c(c(Cl)c(Cl)c1Cl)C(=O)OC)C(=O)[O-].[NH3+]C(C)(C)C |
Title of publication |
<i>tert</i>-Butylammonium 2,3,4,5-tetrachloro-6-methoxycarbonylbenzoate |
Authors of publication |
Li, Jian; Liang, Zu-Pei; Lin, Cui-Hua; Tai, Xi-Shi |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
12 |
Pages of publication |
o2318 |
a |
9.0193 ± 0.0014 Å |
b |
6.5084 ± 0.0011 Å |
c |
14.5965 ± 0.0015 Å |
α |
90° |
β |
91.757 ± 0.001° |
γ |
90° |
Cell volume |
856.4 ± 0.2 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
5 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0552 |
Residual factor for significantly intense reflections |
0.0436 |
Weighted residual factors for significantly intense reflections |
0.1045 |
Weighted residual factors for all reflections included in the refinement |
0.1156 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.04 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2220264.html