Information card for entry 7250565

Structure parameters

• Formula: C2.67 H0.67 I0.67 O0.67 S
• Calculated formula: C2.66667 H0.666667 I0.666667 O0.666667 S
• 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: 18.519 ± 0.004 Å
• b: 4.9155 ± 0.001 Å
• c: 12.812 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1166.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No