Information card for entry 2202571
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| Common name |
1,3,4-trinitro-7,8-diazapentalene |
| Chemical name |
1,3,4-trinitro-7,8-diazapentalene |
| Formula |
C6 H3 N5 O6 |
| Calculated formula |
C6 H3 N5 O6 |
| SMILES |
C1(=CC(N(=O)=O)=N2C(N(=O)=O)=CC=N1=2)N(=O)=O |
| Title of publication |
1,3,4-Trinitro-7,8-diazapentalene |
| Authors of publication |
Butcher, Ray J.; Bottaro, Jeffrey C.; Gilardi, R. |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2003 |
| Journal volume |
59 |
| Journal issue |
11 |
| Pages of publication |
o1780 - o1782 |
| a |
7.0098 ± 0.0015 Å |
| b |
9.363 ± 0.002 Å |
| c |
13.344 ± 0.003 Å |
| α |
90° |
| β |
90° |
| γ |
90° |
| Cell volume |
875.8 ± 0.3 Å3 |
| Cell temperature |
93 ± 2 K |
| Ambient diffraction temperature |
93 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
29 |
| Hermann-Mauguin space group symbol |
P c 21 b |
| Hall space group symbol |
P -2bc -2c |
| Residual factor for all reflections |
0.0513 |
| Residual factor for significantly intense reflections |
0.0479 |
| Weighted residual factors for significantly intense reflections |
0.109 |
| Weighted residual factors for all reflections included in the refinement |
0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.183 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
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