Information card for entry 1569705

Structure parameters

• Chemical name: thianthreno[2,3-c][1,2,5]thiadiazole
• Formula: C12 H6 N2 S3
• Calculated formula: C12 H6 N2 S3
• Title of publication: A functional unit combination strategy for enhancing red room-temperature phosphorescence.
• Authors of publication: Zhao, Shuaiqiang; Yang, Zhiqiang; Zhang, Xiangyu; Liu, Haichao; Lv, Yingbo; Wang, Shiyin; Yang, Zhongzhao; Zhang, Shi-Tong; Yang, Bing
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 36
• Pages of publication: 9733 - 9743
• a: 3.9804 ± 0.0001 Å
• b: 11.8021 ± 0.0004 Å
• c: 12.6373 ± 0.0004 Å
• α: 103.661 ± 0.001°
• β: 96.063 ± 0.001°
• γ: 98.357 ± 0.001°
• Cell volume: 564.66 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No