Information card for entry 2208213

Structure parameters

• Chemical name: 4-Hydroxy-3-nitrophenyl benzenesulfonate
• Formula: C12 H9 N O6 S
• Calculated formula: C12 H9 N O6 S
• SMILES: S(=O)(=O)(Oc1cc(N(=O)=O)c(O)cc1)c1ccccc1
• Title of publication: 4-Hydroxy-3-nitrophenyl benzenesulfonate
• Authors of publication: Ji, Xiu-Jie; Li, Chunbao; Liu, Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o719 - o720
• a: 6.1372 ± 0.0011 Å
• b: 7.7339 ± 0.0013 Å
• c: 13.152 ± 0.002 Å
• α: 87.833 ± 0.002°
• β: 89.884 ± 0.002°
• γ: 87.135 ± 0.002°
• Cell volume: 623.03 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes