Information card for entry 2236373

Structure parameters

• Chemical name: 2-hydroxyethanaminium 2-methyl-5-nitrobenzenesulfonate
• Formula: C9 H14 N2 O6 S
• Calculated formula: C9 H14 N2 O6 S
• SMILES: S(=O)(=O)([O-])c1c(ccc(N(=O)=O)c1)C.OCC[NH3+]
• Title of publication: 2-Hydroxyethanaminium 2-methyl-5-nitrobenzenesulfonate
• Authors of publication: Hu, Peng Fei; Zheng, Ying; Wang, Wen Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2806
• a: 14.813 ± 0.0005 Å
• b: 9.5617 ± 0.0004 Å
• c: 8.6697 ± 0.0003 Å
• α: 90°
• β: 103.071 ± 0.001°
• γ: 90°
• Cell volume: 1196.14 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes