Information card for entry 2208088

Structure parameters

• Chemical name: 3-Hydroxy-4-nitrophenyl 4-toluenesulfonate
• Formula: C13 H11 N O6 S
• Calculated formula: C13 H11 N O6 S
• SMILES: S(=O)(=O)(Oc1ccc(N(=O)=O)c(O)c1)c1ccc(cc1)C
• Title of publication: 3-Hydroxy-4-nitrophenyl 4-toluenesulfonate
• Authors of publication: Xiu-Jie Ji; Chun-Bao Li; Chao Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o753 - o754
• a: 6.2331 ± 0.0009 Å
• b: 16 ± 0.002 Å
• c: 27.741 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2766.6 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes