Information card for entry 7250564

Structure parameters

• Formula: C2.29 H1.14 O0.57 S0.86
• Calculated formula: C2.28571 H1.14286 O0.571429 S0.857143
• Title of publication: Oxidation reduces spin-orbital coupling to achieve robust fluorescent emission in halogen substituted dithieno[3,2-b:2′,3′-d]thiophene
• Authors of publication: Liu, Huimin; Zhuang, Zeyan; Hou, Yawen; Zhu, Yujiao; Xu, Ruofeng; Chen, Bin; Hu, Rong; Zhao, Zujin
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 9.756 ± 0.002 Å
• b: 12.219 ± 0.002 Å
• c: 7.5175 ± 0.0015 Å
• α: 90°
• β: 102.31 ± 0.03°
• γ: 90°
• Cell volume: 875.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No