Information card for entry 7235276

Structure parameters

• Common name: 34a
• Chemical name: 34a
• Formula: C11 H6 O2 S5
• Calculated formula: C11 H6 O2 S5
• Title of publication: Straightforward access to aryl-substituted/fused 1,3-dithiole-2-chalcogenones by Cu-catalyzed C‒S coupling between aryl iodides and zinc‒thiolate complex (TBA)2[Zn(DMIT)2]
• Authors of publication: Sun, Jibin; Lu, Xiaofeng; Shao, Jiafeng; Cui, Zili; Shao, Yu; Jiang, Guiyang; Yu, Wei; Shao, Xiangfeng
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 26
• Pages of publication: 10193
• a: 10.892 ± 0.003 Å
• b: 8.013 ± 0.0019 Å
• c: 14.444 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1260.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P m n b
• Hall space group symbol: -P 2bc 2a
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No