Information card for entry 7226276

Structure parameters

• Common name: TTN2
• Chemical name: TTN2
• Formula: C18 H16 O4 S4
• Calculated formula: C18 H16 O4 S4
• SMILES: C12=C(Sc3c(S2)cc(c(c3)OC)OC)Sc2c(cc(c(c2)OC)OC)S1
• 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: 12.611 ± 0.0005 Å
• b: 10.1047 ± 0.0005 Å
• c: 7.3307 ± 0.0003 Å
• α: 90°
• β: 96.481 ± 0.004°
• γ: 90°
• Cell volume: 928.18 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No