Information card for entry 2224380
Common name |
Pentanitromonoformylhexaazaisowurtzitane |
Chemical name |
10-Formyl-2,4,6,8,12-pentanitro-2,4,6,8,10,12- hexaazatetracyclo[5.5.0.0^3,11^.0^5,9^]dodecane |
Formula |
C7 H7 N11 O11 |
Calculated formula |
C7 H7 N11 O11 |
SMILES |
O=N(=O)N1[C@H]2N(N(=O)=O)[C@@H]3N(N(=O)=O)[C@@H]4N(N(=O)=O)[C@H]2N(N(=O)=O)[C@@H]4N([C@H]13)C=O |
Title of publication |
10-Formyl-2,4,6,8,12-pentanitro-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.0^3,11^.0^5,9^]dodecane |
Authors of publication |
Jin, Shaohua; Chen, Shusen; Chen, Huaxiong; Li, Lijie; Shi, Yanshan |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
12 |
Pages of publication |
o3112 |
a |
8.8 ± 0.0018 Å |
b |
12.534 ± 0.002 Å |
c |
12.829 ± 0.003 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1415 ± 0.5 Å3 |
Cell temperature |
93 ± 2 K |
Ambient diffraction temperature |
93 ± 2 K |
Cell measurement pressure |
101.325 kPa |
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 |
0.0371 |
Residual factor for significantly intense reflections |
0.0342 |
Weighted residual factors for significantly intense reflections |
0.0818 |
Weighted residual factors for all reflections included in the refinement |
0.0837 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.003 |
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/2224380.html