Information card for entry 7226283

Structure parameters

• Common name: (TTN3)(C60)
• Chemical name: (TTN3)(C60)
• Formula: C74 H12 S6
• Calculated formula: C74 H12 S6
• SMILES: c1(c2c(c(s1)C)SC1=C(S2)Sc2c(C)sc(c2S1)C)C.c12c3c4c5c1c1c6c7c8c1c1c2c2c9c1c1c8c8c%10c7c7c%11c%12c%13c%14c%15c%12c%12c(c5c6c7%12)c5c4c4c6c3c2c2c6c3c(c%14c6c7c%13c(c%12c7c7c(c1c8%12)c9c2c7c36)c%10%11)c4c%155
• 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: 17.5533 ± 0.0019 Å
• b: 24.604 ± 0.003 Å
• c: 9.7837 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4225.4 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No