Information card for entry 7111061

Structure parameters

• Common name: Bis(ethylenedithio)tetrathiafulvalene C60 complex
• Formula: C70 H8 I3 S8
• Calculated formula: C70 H8 I3 S8
• SMILES: C1(SC2=C(S1)SCCS2)=C1SC2=C(S1)SCCS2.c12c3c4c5c6c7c8c9c%10c7c7c%11c(c2c57)c2c5c7c%12c%13c%14c%15c(c%11c%10c%15c%10c%11c%15c(c%16c8c8c6c4c4c6c3c(c15)c1c7c3c5c7c%17c(c%15c7c(c%14%11)c%133)c%16c8c4c%17c6c15)c9%10)c2%12.[I-](I)I
• Title of publication: Synthesis and crystal structure of a C60 complex with a bis(ethylenedithio)tetrathiafulvalene radical cation salt: (BEDT-TTF·I3)C60
• Authors of publication: Konarev, D. V.; Lyubovskaya, R. N.; Kovalevsky, A. Yu.; Coppens, P.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 23
• Pages of publication: 2357
• a: 29.59 ± 0.002 Å
• b: 9.9271 ± 0.0007 Å
• c: 17.2881 ± 0.0012 Å
• α: 90°
• β: 116.735 ± 0.001°
• γ: 90°
• Cell volume: 4535.4 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No