Information card for entry 2229458

Structure parameters

• Chemical name: 2-[(Methoxycarbonothioyl)sulfanyl]acetic acid
• Formula: C4 H6 O3 S2
• Calculated formula: C4 H6 O3 S2
• SMILES: S(C(=S)OC)CC(=O)O
• Title of publication: 2-[(Methoxycarbonothioyl)sulfanyl]acetic acid
• Authors of publication: Xiao, Shude; Charpentier, Paul A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o575
• a: 7.1009 ± 0.0003 Å
• b: 10.6485 ± 0.0005 Å
• c: 9.2022 ± 0.0004 Å
• α: 90°
• β: 93.37 ± 0.001°
• γ: 90°
• Cell volume: 694.61 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes