Information card for entry 1576769

Structure parameters

• Formula: C20 H12 O2 S2
• Calculated formula: C20 H12 O2 S2
• Title of publication: Rh(iii)-catalyzed heteroannular-selective heteroarylation of biaryls: facile access to heteroacenes with sulfur-embedded 5-7 ring topology.
• Authors of publication: He, Zhanhui; Yang, Li; Zhou, Menghang; Zhong, Yue; Liu, Zheng; Zhang, Ziao; Xia, Feiyang; Deng, Xuezhe; Yan, Shuang; Xu, Cheng; Zhang, Cheng; Yin, Guodong
• Journal of publication: Chemical science
• Year of publication: 2026
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 4594 - 4600
• a: 7.8957 ± 0.0004 Å
• b: 16.3997 ± 0.0007 Å
• c: 24.1206 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3123.3 ± 0.2 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No