Information card for entry 7132048

Structure parameters

• Formula: C24 H12 S6
• Calculated formula: C24 H12 S6
• Title of publication: Synthesis of penta- and hexa(3,4-thienylene): Size-dependent structural properties of cyclic oligothiophenes
• Authors of publication: Nagase, Mai; Nakano, Sachiko; Segawa, Yasutomo
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 13.6292 ± 0.001 Å
• b: 12.2216 ± 0.0005 Å
• c: 14.3297 ± 0.0012 Å
• α: 90°
• β: 117.598 ± 0.01°
• γ: 90°
• Cell volume: 2115.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0547
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No