Information card for entry 2020300
Chemical name |
1-Hydroxy-11-oxo-9,10,17λ^5^-triaza-1λ^4^-boratetracyclo[8.7.0.0^2,7^.0^12,17^]heptadeca-3,5,7,12,14,16-hexaen-17-ylium-1-uide |
Formula |
C13 H10 B N3 O2 |
Calculated formula |
C13 H10 B N3 O2 |
SMILES |
O=C1N2N=Cc3ccccc3[B]2(O)[n]2ccccc12 |
Title of publication |
A zwitterion produced by a strong intramolecular N→B interaction in 1-hydroxy-2-(pyridin-2-ylcarbonyl)benzo[<i>d</i>][1,2,3]diazaborinine |
Authors of publication |
Sarina, Evan A.; Olmstead, Marilyn M.; Kanichar, Divya; Groziak, Michael P. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2015 |
Journal volume |
71 |
Journal issue |
12 |
a |
12.6613 ± 0.0009 Å |
b |
8.0054 ± 0.0006 Å |
c |
12.8345 ± 0.0009 Å |
α |
90° |
β |
117.89 ± 0.0009° |
γ |
90° |
Cell volume |
1149.79 ± 0.14 Å3 |
Cell temperature |
90 ± 2 K |
Ambient diffraction temperature |
90 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0382 |
Residual factor for significantly intense reflections |
0.036 |
Weighted residual factors for significantly intense reflections |
0.1014 |
Weighted residual factors for all reflections included in the refinement |
0.1034 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.043 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2020300.html