Information card for entry 2231075

Structure parameters

• Chemical name: 2-Amino-6-nitro-1,3-benzothiazol-3-ium hydrogen sulfate
• Formula: C7 H7 N3 O6 S2
• Calculated formula: C7 H7 N3 O6 S2
• SMILES: c1([nH+]c2ccc(cc2s1)N(=O)=O)N.OS(=O)(=O)[O-]
• Title of publication: 2-Amino-6-nitro-1,3-benzothiazol-3-ium hydrogen sulfate
• Authors of publication: Qian, Hui-Fen; Huang, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2044
• a: 7.849 ± 0.006 Å
• b: 16.219 ± 0.012 Å
• c: 9.191 ± 0.007 Å
• α: 90°
• β: 108.584 ± 0.01°
• γ: 90°
• Cell volume: 1109 ± 1.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes