Information card for entry 7226286

Structure parameters

• Common name: (TTN2)(C60)
• Chemical name: (TTN2)(C60)
• Formula: C78 H16 O4 S4
• Calculated formula: C78 H16 O4 S4
• SMILES: c12c(cc(c(c1)OC)OC)SC1=C(S2)Sc2c(cc(c(c2)OC)OC)S1.c12c3c4c5c1c1c6c7c2c2c8c7c7c9c6c6c1c1c5c5c%10c4c4c%11c3c2c2c3c8c8c7c7c%12c%13c%14c%15c%12c8c3c3c%15c8c%12c%14c%14c(c%12c%10c4c8c3c%112)c5c1c1c%14c%13c(c61)c97
• 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: 14.7684 ± 0.0005 Å
• b: 13.5962 ± 0.0004 Å
• c: 22.7333 ± 0.001 Å
• α: 90°
• β: 103.105 ± 0.004°
• γ: 90°
• Cell volume: 4445.8 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No