Information card for entry 7202978
Common name |
3,3'-dinitro-2,2'-bipyridine-1-oxide |
Chemical name |
3,3'-dinitro-2,2'-bipyridine-1-oxide |
Formula |
C10 H6 N4 O5 |
Calculated formula |
C10 H6 N4 O5 |
SMILES |
O=n1c(c(N(=O)=O)ccc1)c1ncccc1N(=O)=O |
Title of publication |
A competition between O⋯N and O⋯C through space interactions in the crystal structures of 3,3′-dinitro-2,2′-bipyridine N-oxides and N,N′-dioxides |
Authors of publication |
O'Leary, Jane; Wallis, John D. |
Journal of publication |
CrystEngComm |
Year of publication |
2007 |
Journal volume |
9 |
Journal issue |
10 |
Pages of publication |
941 |
a |
9.873 ± 0.002 Å |
b |
10.671 ± 0.002 Å |
c |
10.578 ± 0.002 Å |
α |
90° |
β |
104.58 ± 0.03° |
γ |
90° |
Cell volume |
1078.6 ± 0.4 Å3 |
Cell temperature |
150 ± 2 K |
Ambient diffraction temperature |
150 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/a 1 |
Hall space group symbol |
-P 2yab |
Residual factor for all reflections |
0.0677 |
Residual factor for significantly intense reflections |
0.0462 |
Weighted residual factors for significantly intense reflections |
0.1145 |
Weighted residual factors for all reflections included in the refinement |
0.1228 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.015 |
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/7202978.html