Information card for entry 2241039
Common name |
2,6-dinitro-1,3,5-trimethylbenzene |
Chemical name |
1,3,5-Trimethyl-2,4-dinitrobenzene |
Formula |
C9 H10 N2 O4 |
Calculated formula |
C9 H10 N2 O4 |
SMILES |
O=N(=O)c1c(cc(c(N(=O)=O)c1C)C)C |
Title of publication |
Crystal structure of 1,3,5-trimethyl-2,4-dinitrobenzene |
Authors of publication |
Brihi, Ouarda; Hamdouni, Noudjoud; Boudjada, Ali; Meinnel, Jean |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2015 |
Journal volume |
71 |
Journal issue |
9 |
Pages of publication |
o670 - o671 |
a |
4.136 ± 0.005 Å |
b |
13.916 ± 0.005 Å |
c |
17.194 ± 0.005 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
989.6 ± 1.3 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
4 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.123 |
Residual factor for significantly intense reflections |
0.0534 |
Weighted residual factors for significantly intense reflections |
0.0887 |
Weighted residual factors for all reflections included in the refinement |
0.1131 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.932 |
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/2241039.html