Information card for entry 7226287

Structure parameters

• Common name: (TTN6)(C60)
• Chemical name: (TTN6)(C60)
• Formula: C44 H10 S5
• Calculated formula: C88 H20 S10
• SMILES: C12=C(Sc3c(c(sc3C)C)S1)Sc1c(S2)cccc1.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c%11c%10c%10c%12c3c9c3c9c%12c%12c%13c%14c%15c%16c%13c9c9c%13c%16c%16c(c%13c8c4c39)c5c7c3c%16c%15c4c3c6c(c12)c1c%11c(c%14c41)c%10%12.C12=C(Sc3c(c(sc3C)C)S1)Sc1c(S2)cccc1
• 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: 17.97 ± 0.04 Å
• b: 9.81 ± 0.02 Å
• c: 17.28 ± 0.06 Å
• α: 90°
• β: 116.4 ± 0.3°
• γ: 90°
• Cell volume: 2729 ± 14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1207
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.2869
• Weighted residual factors for all reflections included in the refinement: 0.3027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No