Information card for entry 7226281

Structure parameters

• Common name: TTN9
• Chemical name: TTN9
• Formula: C18 H12 O4 S4
• Calculated formula: C18 H12 O4 S4
• SMILES: S1C2=C(Sc3cc4OCCOc4cc3S2)Sc2cc3OCCOc3cc12
• 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: 7.8871 ± 0.0015 Å
• b: 11.518 ± 0.002 Å
• c: 18.586 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1688.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No