Information card for entry 2011066

Structure parameters

• Chemical name: S-(2-nitrophenyl)-4-toluenethiosulfonate
• Formula: C13 H11 N O4 S2
• Calculated formula: C13 H11 N O4 S2
• Title of publication: Conformational preferences in 2-nitrophenylthiolates: <i>S</i>-(2-nitrophenyl) 4-toluenethiosulfonate
• Authors of publication: Low, John Nicolson; Glidewell, Christopher; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 689 - 691
• a: 7.2971 ± 0.0004 Å
• b: 7.0999 ± 0.0004 Å
• c: 27.0085 ± 0.0015 Å
• α: 90°
• β: 95.62 ± 0.01°
• γ: 90°
• Cell volume: 1392.55 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes