Information card for entry 2003350
| 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 |
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The link is:
https://www.crystallography.net/2003350.html
