Information card for entry 1554224

Structure parameters

• Chemical name: 1,2'-bithianthrene
• Formula: C24 H14 S4
• Calculated formula: C24 H14 S4
• SMILES: c12ccccc1Sc1ccc(cc1S2)c1c2c(ccc1)Sc1c(cccc1)S2
• 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: 23.376 ± 0.005 Å
• b: 6.0798 ± 0.0012 Å
• c: 14.364 ± 0.003 Å
• α: 90°
• β: 99.514 ± 0.005°
• γ: 90°
• Cell volume: 2013.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No