Information card for entry 7226277

Structure parameters

• Common name: TTN3
• Chemical name: TTN3
• Formula: C15 H12 S8
• Calculated formula: C15 H12 S8
• SMILES: C12=C(Sc3c(c(C)sc3C)S2)Sc2c(c(C)sc2C)S1.S=C=S
• 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: 8.8305 ± 0.0006 Å
• b: 7.1569 ± 0.0005 Å
• c: 15.003 ± 0.0009 Å
• α: 90°
• β: 91.764 ± 0.006°
• γ: 90°
• Cell volume: 947.73 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No