Information card for entry 1548727

Structure parameters

• 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 ų
• 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