Information card for entry 2212076

Structure parameters

• Chemical name: (4-Chlorophenyl)thioglycolic acid
• Formula: C8 H7 Cl O2 S
• Calculated formula: C8 H7 Cl O2 S
• SMILES: c1(ccc(cc1)Cl)SCC(=O)O
• Title of publication: (4-Chlorophenyl)thioglycolic acid
• Authors of publication: Ma, Dong-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o902 - o903
• a: 5.5743 ± 0.0011 Å
• b: 5.3123 ± 0.0011 Å
• c: 29.086 ± 0.006 Å
• α: 90°
• β: 90.6 ± 0.03°
• γ: 90°
• Cell volume: 861.3 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.073
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes