Information card for entry 1548727
| Common name |
Bis(4,6-dimethyldibenzothiophene) 7,7,8,8-tetracyano-2,3,5,6-tetrafluoroquinodimethane |
| Chemical name |
Bis[6,10-dimethyl-8-thiatricyclo[7.4.0.0^2,7^]trideca-1(9),2,4,6,10,12-hexaene] 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile |
| Formula |
C40 H24 F4 N4 S2 |
| Calculated formula |
C40 H24 F4 N4 S2 |
| SMILES |
s1c2c(cccc2c2c1c(ccc2)C)C.s1c2c(cccc2c2c1c(ccc2)C)C.FC1=C(F)C(C(F)=C(F)C1=C(C#N)C#N)=C(C#N)C#N |
| Title of publication |
The 2:1 charge-transfer complex of 4,6-dimethyldibenzothiophene and 7,7,8,8-tetracyano-2,3,5,6-tetrafluoroquinodimethane |
| Authors of publication |
Fujii, Takuya; Yamakado, Hideo |
| Journal of publication |
IUCrData |
| Year of publication |
2018 |
| Journal volume |
3 |
| Journal issue |
1 |
| Pages of publication |
x180077 |
| a |
7.57 ± 0.002 Å |
| b |
10.206 ± 0.003 Å |
| c |
11.549 ± 0.004 Å |
| α |
113.4 ± 0.002° |
| β |
90.01 ± 0.003° |
| γ |
108.607 ± 0.003° |
| Cell volume |
767.8 ± 0.4 Å3 |
| Cell temperature |
93 K |
| Ambient diffraction temperature |
93 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 |
0.041 |
| Residual factor for significantly intense reflections |
0.0345 |
| Weighted residual factors for significantly intense reflections |
0.0871 |
| Weighted residual factors for all reflections included in the refinement |
0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.034 |
| Diffraction radiation wavelength |
0.71075 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/1548727.html
