Information card for entry 7226284

Structure parameters

• Common name: (TTN3)(C70)(CS2)
• Chemical name: (TTN3)(C70)(CS2)
• Formula: C85 H12 S8
• Calculated formula: C85 H12 S8
• 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: 10.0905 ± 0.0003 Å
• b: 13.6277 ± 0.0003 Å
• c: 18.3146 ± 0.0006 Å
• α: 86.28 ± 0.002°
• β: 77.027 ± 0.003°
• γ: 87.191 ± 0.002°
• Cell volume: 2447.46 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No