Information card for entry 1554225

Structure parameters

• Chemical name: 1,1'-bithianthrene
• Formula: C24 H14 S4
• Calculated formula: C24 H14 S4
• Title of publication: Efficient room-temperature phosphorescence based on a pure organic sulfur-containing heterocycle: folding-induced spin‒orbit coupling enhancement
• Authors of publication: Liu, Haichao; Gao, Yu; Cao, Jungang; Li, Tingxuan; Wen, Yating; Ge, Yunpeng; Zhang, Lili; Pan, Guocui; Zhou, Tong; Yang, Bing
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 1853
• a: 10.151 ± 0.002 Å
• b: 10.193 ± 0.002 Å
• c: 21.148 ± 0.004 Å
• α: 97.15 ± 0.03°
• β: 97.6 ± 0.03°
• γ: 111.09 ± 0.03°
• Cell volume: 1988.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.2052
• 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