Information card for entry 2012655

Structure parameters

• Common name: S-(4-Nitrophenyl)thioglycolic acid
• Chemical name: [(4-nitrophenyl)sulfanyl]acetic acid
• Formula: C8 H7 N O4 S
• Calculated formula: C8 H7 N O4 S
• SMILES: N(=O)(=O)c1ccc(cc1)SCC(=O)O
• Title of publication: Hydrogen-bonded molecular ladders in <i>S</i>-(4-nitrophenyl)thioglycolic acid
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o201 - o203
• a: 7.154 ± 0.0003 Å
• b: 7.875 ± 0.0002 Å
• c: 8.0352 ± 0.0003 Å
• α: 73.882 ± 0.0016°
• β: 85.7214 ± 0.0013°
• γ: 80.9841 ± 0.0015°
• Cell volume: 429.29 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes