Information card for entry 7200806

Structure parameters

• Common name: bis(ethylenedithio)tetrathiafulvalene trifluorofluoromethylsulfonate
• Chemical name: bis(ethylenedithio)tetrathiafulvalene trifluorofluoromethylsulfonate
• Formula: C22 H18 F3 O3 S17
• Calculated formula: C22 H18 F3 O3 S17
• Title of publication: IR and Raman spectra of β″-(BEDT-TTF)2RCH2SO3 (R = SF5, CF3): dimerization related to hydrogen bonding
• Authors of publication: Olejniczak, Iwona; Barszcz, Bolesław; Szutarska, Anna; Graja, Andrzej; Wojciechowski, Roman; Schlueter, John A.; Hata, Aaron N.; Ward, Brian H.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 3910 - 3920
• a: 8.7924 ± 0.0004 Å
• b: 11.6205 ± 0.0006 Å
• c: 17.1222 ± 0.0008 Å
• α: 77.617 ± 0.002°
• β: 87.597 ± 0.002°
• γ: 77.705 ± 0.002°
• Cell volume: 1669.51 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No