Information card for entry 2009093
Chemical name |
(4-triethylammoniomethyl-1,3-dioxolane)-2-spiro-1'-2',4',6'-trinitro- cyclohexadienide |
Formula |
C15 H22 N4 O8 |
Calculated formula |
C15 H22 N4 O8 |
SMILES |
N(=O)(=O)C1=C[C-](N(=O)=O)C=C(N(=O)=O)C21OC(CO2)C[N+](CC)(CC)CC |
Title of publication |
4-Triethylammoniomethyl-1,3-dioxolane-2-spiro-1'-2',4',6'-trinitrocyclohexadienide |
Authors of publication |
Borbulevych, Oleg Ya.; Shishkin, Oleg V.; Knyazev, Victor N. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
1999 |
Journal volume |
55 |
Journal issue |
11 |
Pages of publication |
1918 - 1920 |
a |
7.879 ± 0.003 Å |
b |
10.971 ± 0.006 Å |
c |
19.831 ± 0.009 Å |
α |
90° |
β |
91.2 ± 0.03° |
γ |
90° |
Cell volume |
1713.8 ± 1.4 Å3 |
Cell temperature |
193 ± 2 K |
Ambient diffraction temperature |
193 ± 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 |
0.2099 |
Residual factor for significantly intense reflections |
0.0771 |
Weighted residual factors for all reflections |
0.264 |
Weighted residual factors for all reflections included in the refinement |
0.1722 |
Goodness-of-fit parameter for all reflections |
0.876 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.177 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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https://www.crystallography.net/2009093.html