Information card for entry 7250562

Structure parameters

• Formula: C8 H2 Cl2 O2 S3
• Calculated formula: C8 H2 Cl2 O2 S3
• 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: 16.031 ± 0.003 Å
• b: 6.9802 ± 0.0014 Å
• c: 9.3455 ± 0.0019 Å
• α: 90°
• β: 101.26 ± 0.03°
• γ: 90°
• Cell volume: 1025.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No