Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1520458
Preview
Coordinates | 1520458.cif |
---|
Common name | (E)-N-(2,4-difluorobenzylidene)-2,3,6-trifluoroaniline |
---|---|
Chemical name | (E)-N-(2,4-difluorobenzylidene)-2,3,6-trifluoroaniline |
Formula | C13 H6 F5 N |
Calculated formula | C13 H6 F5 N |
SMILES | Fc1ccc(/C=N/c2cc(F)cc(F)c2F)c(F)c1 |
Title of publication | C13H6F5N |
Authors of publication | Adler, Philip D. F.; Threlfall, Terence L.; Tizzard, Graham J.; Coles, Simon J. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2010 |
Pages of publication | 1313 |
a | 26.11 ± 0.002 Å |
b | 7.3243 ± 0.0005 Å |
c | 36.66 ± 0.003 Å |
α | 90° |
β | 110.593 ± 0.005° |
γ | 90° |
Cell volume | 6562.8 ± 0.9 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.2764 |
Residual factor for significantly intense reflections | 0.0746 |
Weighted residual factors for significantly intense reflections | 0.0994 |
Weighted residual factors for all reflections included in the refinement | 0.1446 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1520458.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.