Information card for entry 2103610
Chemical name |
3,5-Dinitrobenzoic acid‒N,N,N',N'-tetramethylethylenediamine (2/1) |
Formula |
C20 H24 N6 O12 |
Calculated formula |
C20 H24 N6 O12 |
SMILES |
C([NH+](C)C)C[NH+](C)C.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.N(=O)(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-] |
Title of publication |
Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions |
Authors of publication |
Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George |
Journal of publication |
Acta Crystallographica Section B |
Year of publication |
2001 |
Journal volume |
57 |
Journal issue |
2 |
Pages of publication |
201 - 212 |
a |
6.0665 ± 0.0002 Å |
b |
9.0635 ± 0.0003 Å |
c |
21.8452 ± 0.0006 Å |
α |
90° |
β |
92.031 ± 0.002° |
γ |
90° |
Cell volume |
1200.38 ± 0.07 Å3 |
Cell temperature |
100 ± 0.1 K |
Ambient diffraction temperature |
100 ± 0.1 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0718 |
Residual factor for significantly intense reflections |
0.0506 |
Weighted residual factors for all reflections included in the refinement |
0.1647 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.123 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2103610.html