Information card for entry 2221945

Structure parameters

• Chemical name: 2-Aminobenzothiazolium 2,4-dicarboxybenzoate monohydrate
• Formula: C16 H14 N2 O7 S
• Calculated formula: C16 H14 N2 O7 S
• SMILES: s1c2c([nH+]c1N)cccc2.O=C([O-])c1c(cc(cc1)C(=O)O)C(=O)O.O
• Title of publication: 2-Aminobenzothiazolium 2,4-dicarboxybenzoate monohydrate
• Authors of publication: Zhang, Na; Liu, Kai-Sheng; Zhao, Xiao-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1398
• a: 6.851 ± 0.0004 Å
• b: 24.3789 ± 0.0015 Å
• c: 9.7043 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1620.81 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes