Information card for entry 2236963
Common name |
2,4,6-trinitrophenyl benzoate |
Chemical name |
2,4,6-Trinitrophenyl benzoate |
Formula |
C13 H7 N3 O8 |
Calculated formula |
C13 H7 N3 O8 |
SMILES |
O=N(=O)c1c(OC(=O)c2ccccc2)c(N(=O)=O)cc(N(=O)=O)c1 |
Title of publication |
2,4,6-Trinitrophenyl benzoate |
Authors of publication |
Moreno-Fuquen, Rodolfo; Mosquera, Fabricio; Kennedy, Alan R.; Morrison, Catriona A.; De Almeida Santos, Regina H. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
12 |
Pages of publication |
o3493 |
a |
7.5818 ± 0.0003 Å |
b |
8.3714 ± 0.0002 Å |
c |
21.0625 ± 0.001 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1336.84 ± 0.09 Å3 |
Cell temperature |
123 K |
Ambient diffraction temperature |
123 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 |
0.0356 |
Residual factor for significantly intense reflections |
0.0318 |
Weighted residual factors for significantly intense reflections |
0.0714 |
Weighted residual factors for all reflections included in the refinement |
0.0731 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.05 |
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/2236963.html