Information card for entry 2221885

Structure parameters

• Chemical name: 2,2'-(<i>p</i>-Phenylenedithio)diacetic acid
• Formula: C10 H10 O4 S2
• Calculated formula: C10 H10 O4 S2
• SMILES: c1(ccc(cc1)SCC(=O)O)SCC(=O)O
• Title of publication: 2,2'-(<i>p</i>-Phenylenedithio)diacetic acid
• Authors of publication: Yin, Jian-Ling; Feng, Yun-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1206
• a: 5.5633 ± 0.0004 Å
• b: 6.9311 ± 0.0005 Å
• c: 7.6173 ± 0.0006 Å
• α: 79.809 ± 0.005°
• β: 70.738 ± 0.004°
• γ: 76.112 ± 0.004°
• Cell volume: 267.64 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes