Information card for entry 7102174

Structure parameters

• Formula: C31 H21 F4 N8 O S6
• Calculated formula: C31 H21 F4 N8 O S6
• SMILES: S1C(=CSC1=C1SC2=C(S1)SCCS2)c1[nH]cc(n1)C(C#N)(C#N)c1c(F)c(F)c(c(F)c1F)[C](C#N)C#N.O1CCCC1.N#CC.N#CC
• Title of publication: Zwitterionic pi-radical involving EDT-TTF-imidazole and F4TCNQ: redox properties and self-assembled structure by hydrogen-bonds and multiple S...S interactions.
• Authors of publication: Murata, Tsuyoshi; Morita, Yasushi; Yakiyama, Yumi; Nishimura, Yoshie; Ise, Tomoaki; Shiomi, Daisuke; Sato, Kazunobu; Takui, Takeji; Nakasuji, Kazuhiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 39
• Pages of publication: 4009 - 4011
• a: 11.05 ± 0.007 Å
• b: 25.24 ± 0.02 Å
• c: 12.334 ± 0.008 Å
• α: 90°
• β: 104.751 ± 0.002°
• γ: 90°
• Cell volume: 3326 ± 3 ų
• Cell temperature: 150.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.522
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No