Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2003350
Preview
Coordinates | 2003350.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Common name | 1:1 molecular complex of 2,3,4,5,6-pentafluoro-trans-cinnamic acid and 4-(N,N-dimethylamino)-trans-cinnamic acid |
---|---|
Formula | C20 H16 F5 N O4 |
Calculated formula | C20 H16 F5 N O4 |
SMILES | c1(c(c(c(c(c1F)F)F)F)F)/C=C/C(=O)O.c1(ccc(cc1)N(C)C)/C=C/C(=O)O |
Title of publication | 1:1 Molecular Complex of 2,3,4,5,6-Pentafluoro-<i>trans</i>-cinnamic Acid and 4-(<i>N</i>,<i>N</i>-Dimethylamino)-<i>trans</i>-cinnamic Acid |
Authors of publication | Goud, B. S.; Reddy, P. K.; Panneerselvam, K.; Desiraju, G. R. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1995 |
Journal volume | 51 |
Journal issue | 4 |
Pages of publication | 683 - 685 |
a | 7.383 ± 0.001 Å |
b | 11.045 ± 0.002 Å |
c | 11.253 ± 0.002 Å |
α | 92.68 ± 0.02° |
β | 90.38 ± 0.02° |
γ | 95.93 ± 0.02° |
Cell volume | 911.7 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0479 |
Residual factor for significantly intense reflections | 0.0329 |
Weighted residual factors for all reflections | 0.0919 |
Weighted residual factors for significantly intense reflections | 0.0875 |
Goodness-of-fit parameter for all reflections | 0.909 |
Goodness-of-fit parameter for significantly intense reflections | 1.064 |
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/2003350.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.