Information card for entry 2230428

Structure parameters

• Chemical name: 2-[(Ethoxycarbonothioyl)sulfanyl]acetic acid
• Formula: C5 H8 O3 S2
• Calculated formula: C5 H8 O3 S2
• SMILES: S(C(=S)OCC)CC(=O)O
• Title of publication: 2-[(Ethoxycarbonothioyl)sulfanyl]acetic acid
• Authors of publication: Xiao, Shude; Gu, Renpeng; Charpentier, Paul A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1442
• a: 4.7387 ± 0.0002 Å
• b: 14.7836 ± 0.0008 Å
• c: 11.9013 ± 0.0006 Å
• α: 90°
• β: 100.845 ± 0.003°
• γ: 90°
• Cell volume: 818.86 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0877
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes