Information card for entry 7226275

Structure parameters

• Common name: TTN1
• Chemical name: TTN1
• Formula: C14 H8 S4
• Calculated formula: C14 H8 S4
• SMILES: C12=C(Sc3c(cccc3)S2)Sc2ccccc2S1
• 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: 7.4504 ± 0.0009 Å
• b: 8.4459 ± 0.0009 Å
• c: 10.8382 ± 0.0013 Å
• α: 90°
• β: 106.345 ± 0.012°
• γ: 90°
• Cell volume: 654.43 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No