Information card for entry 7134745

Structure parameters

• Formula: C20 H12 S6
• Calculated formula: C20 H12 S6
• Title of publication: Synthesis, structure, and properties of twisted π-conjugated molecules featuring three-dimensional π-π interactions in solid states.
• Authors of publication: Nagase, Mai; Yoshida, Ryu; Nakano, Sachiko; Hirose, Takashi; Segawa, Yasutomo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 60
• Pages of publication: 11187 - 11190
• a: 13.9881 ± 0.0003 Å
• b: 11.6422 ± 0.0003 Å
• c: 22.2132 ± 0.0005 Å
• α: 90°
• β: 92.097 ± 0.002°
• γ: 90°
• Cell volume: 3615.05 ± 0.15 ų
• Cell temperature: 143.15 K
• Ambient diffraction temperature: 143.15 K
• Number of distinct elements: 3
• 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: 0.0309
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No