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Information card for entry 1548727
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| Coordinates | 1548727.cif |
|---|---|
| Structure factors | 1548727.hkl |
| Original IUCr paper | HTML |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205434 (current) | 2018-01-20 | cif/ hkl/ Adding structures of 1548727 via cif-deposit CGI script. |
1548727.cif 1548727.hkl |
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