Information card for entry 7051097

Structure parameters

• Common name: F2PDT-TTF, TCNQF4
• Formula: C21 H6 F6 N4 S6
• Calculated formula: C21 H6 F6 N4 S6
• SMILES: S1C(SC2=C1SCC(CS2)(F)F)=C1SC=CS1.C(=C1C(=C(C(c(c1F)F)=C(C#N)C#N)F)F)(C#N)C#N
• Authors of publication: Dautel, O. J.; Fourmigue, M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• a: 13.7985 ± 0.0015 Å
• b: 7.0222 ± 0.0005 Å
• c: 23.996 ± 0.002 Å
• α: 90°
• β: 92.546 ± 0.012°
• γ: 90°
• Cell volume: 2322.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1057
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No