Information card for entry 2219713

Structure parameters

• Chemical name: 3,5-Dithia-4-thioxo-1,7-heptanedioic acid
• Formula: C5 H6 O4 S3
• Calculated formula: C5 H6 O4 S3
• SMILES: S=C(SCC(=O)O)SCC(=O)O
• Title of publication: 4-Thioxo-3,5-dithia-1,7-heptanedioic acid
• Authors of publication: Zeng, Gui-Sheng; Zou, Jian-Ping; Peng, Qiang; Wen, Zhen-Hai; Zhang, Ai-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2047
• a: 18.899 ± 0.014 Å
• b: 5.965 ± 0.004 Å
• c: 7.565 ± 0.006 Å
• α: 90°
• β: 92.992 ± 0.002°
• γ: 90°
• Cell volume: 851.7 ± 1.1 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: 0.04
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes