Information card for entry 2211065

Structure parameters

• Chemical name: 4,5-Bis(2'-hydroxyethylsulfanyl)-1,3-dithiole-2-thione
• Formula: C7 H10 O2 S5
• Calculated formula: C7 H10 O2 S5
• SMILES: S=C1SC(SCCO)=C(S1)SCCO
• Title of publication: 4,5-Bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione
• Authors of publication: Pu-Zhou Hu; Jian-Hua Qin; Jun-Qing Chen; Lu Wang; Bang-Tun Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5188 - o5190
• a: 5.3016 ± 0.0004 Å
• b: 26.143 ± 0.0019 Å
• c: 8.7195 ± 0.0006 Å
• α: 90°
• β: 105.107 ± 0.001°
• γ: 90°
• Cell volume: 1166.75 ± 0.15 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes