Information card for entry 7226280

Structure parameters

• Common name: TTF3
• Chemical name: TTF3
• Formula: C14 H12 S6
• Calculated formula: C14 H12 S6
• SMILES: c12c(c(C)sc1C)SC(=C1Sc3c(S1)c(C)sc3C)S2
• Title of publication: Aryl-Fused Tetrathianaphthalene (TTN): Synthesis, Structures, Properties, and Cocrystals with Fullerenes
• Authors of publication: Sun, Yantao; Cui, Zili; Chen, Lichuan; Lu, Xiaofeng; Wu, Yuewei; Zhang, Haoli; Shao, Xiangfeng
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 17.1106 ± 0.0005 Å
• b: 7.1272 ± 0.0002 Å
• c: 13.5589 ± 0.0004 Å
• α: 90°
• β: 104.115 ± 0.003°
• γ: 90°
• Cell volume: 1603.59 ± 0.08 ų
• Cell temperature: 289.9 K
• Ambient diffraction temperature: 289.9 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No