Information card for entry 2204168
Chemical name |
2,4,8-trinitro-2,4,6,8-tetraazabicyclo[3.3.0]octan-7-one |
Formula |
C4 H5 N7 O7 |
Calculated formula |
C4 H5 N7 O7 |
SMILES |
[C@H]12[C@H](N(CN1N(=O)=O)N(=O)=O)N(C(=O)N2)N(=O)=O |
Title of publication |
2,4,6-Trinitro-2,4,6,8-tetraazabicyclo[3.3.0]octan-7-one |
Authors of publication |
Butcher, Ray J.; Evans, Robin; Gilardi, R. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
9 |
Pages of publication |
o1543 - o1545 |
a |
11.3962 ± 0.0012 Å |
b |
6.4089 ± 0.0007 Å |
c |
12.3267 ± 0.0013 Å |
α |
90° |
β |
97.786 ± 0.002° |
γ |
90° |
Cell volume |
892.01 ± 0.16 Å3 |
Cell temperature |
94 ± 2 K |
Ambient diffraction temperature |
94 ± 2 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 |
0.0387 |
Residual factor for significantly intense reflections |
0.0348 |
Weighted residual factors for significantly intense reflections |
0.0848 |
Weighted residual factors for all reflections included in the refinement |
0.0867 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.094 |
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/2204168.html