Information card for entry 2300680
Formula |
C14 H10 N2 O4 |
Calculated formula |
C14 H10 N2 O4 |
SMILES |
O=C1C(O)=C([O-])C1=O.[nH+]1ccc(c2ccncc2)cc1 |
Title of publication |
An electric field cell for performing <i>in situ</i> single-crystal synchrotron X-ray diffraction |
Authors of publication |
Saunders, Lucy K.; Yeung, Hamish H.-M.; Warren, Mark R.; Smith, Peter; Gurney, Stuart; Dodsworth, Stephen F.; Vitorica-Yrezabal, Inigo J.; Wilcox, Adrian; Hathaway, Paul V.; Preece, Geoff; Roberts, Paul; Barnett, Sarah A.; Allan, David R. |
Journal of publication |
Journal of Applied Crystallography |
Year of publication |
2021 |
Journal volume |
54 |
Journal issue |
5 |
Pages of publication |
1349 - 1359 |
a |
3.8006 ± 0.0001 Å |
b |
11.2125 ± 0.0003 Å |
c |
27.4464 ± 0.0007 Å |
α |
90° |
β |
92.272 ± 0.003° |
γ |
90° |
Cell volume |
1168.69 ± 0.05 Å3 |
Cell temperature |
298 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
4 |
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 |
0.0526 |
Residual factor for significantly intense reflections |
0.0418 |
Weighted residual factors for significantly intense reflections |
0.1096 |
Weighted residual factors for all reflections included in the refinement |
0.1203 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.035 |
Diffraction radiation wavelength |
0.534 Å |
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/2300680.html