Information card for entry 2209004

Structure parameters

• Chemical name: 4,5-Bis(carboxymethylsulfanyl)-1,3-dithiole-2-thione monohydrate
• Formula: C7 H8 O5 S5
• Calculated formula: C7 H8 O5 S5
• SMILES: S=C1SC(SCC(=O)O)=C(S1)SCC(=O)O.O
• Title of publication: 4,5-Bis(carboxymethylsulfanyl)-1,3-dithiole-2-thione monohydrate
• Authors of publication: Pu-Zhou Hu; Jian-Ge Wang; Lu Wang; Jun-Qing Chen; Bang-Tun Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o2059 - o2061
• a: 12.5548 ± 0.001 Å
• b: 10.8325 ± 0.0008 Å
• c: 9.5073 ± 0.0007 Å
• α: 90°
• β: 104.577 ± 0.001°
• γ: 90°
• Cell volume: 1251.37 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes