Information card for entry 2205598

Structure parameters

• Chemical name: 4,5-Bis(pivaloylsulfanyl)-1,3-dithiolane-2-thione
• Formula: C13 H18 O2 S5
• Calculated formula: C13 H18 O2 S5
• SMILES: O=C(C(C)(C)C)SC1SC(=S)SC=1SC(=O)C(C)(C)C
• Title of publication: 4,5-Bis(pivaloylsulfanyl)-1,3-dithiolane-2-thione
• Authors of publication: Wang, Yan Ling; Yu, Wen Tao; Xu, Dong; Wang, Xin Qiang; Zhang, Guang Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o971 - o973
• a: 23.469 ± 0.005 Å
• b: 8.953 ± 0.005 Å
• c: 8.492 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.879 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1774.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes