Information card for entry 2017459

Structure parameters

• Chemical name: 2,3-dihydro-1,3-benzothiazol-2-iminium monohydrogen sulfate
• Formula: C7 H8 N2 O4 S2
• Calculated formula: C7 H8 N2 O4 S2
• SMILES: [nH+]1c(sc2c1cccc2)N.S(=O)(=O)([O-])O
• Title of publication: 2,3-Dihydro-1,3-benzothiazol-2-iminium monohydrogen sulfate and 2-iminio-2,3-dihydro-1,3-benzothiazole-6-sulfonate: a combined structural and theoretical study
• Authors of publication: Kruszynski, Rafal; Trzesowska-Kruszynska, Agata
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o624 - o629
• a: 11.1693 ± 0.0004 Å
• b: 10.2261 ± 0.0003 Å
• c: 9.0551 ± 0.0003 Å
• α: 90°
• β: 102.799 ± 0.003°
• γ: 90°
• Cell volume: 1008.56 ± 0.06 ų
• Cell temperature: 291 ± 0.3 K
• Ambient diffraction temperature: 291 ± 0.3 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: 0.0349
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes