Information card for entry 2232546

Structure parameters

• Chemical name: 2-(1,3-Benzothiazol-2-yl)guanidinium chloride
• Formula: C8 H9 Cl N4 S
• Calculated formula: C8 H9 Cl N4 S
• SMILES: [Cl-].s1c2ccccc2nc1NC(=[NH2+])N
• Title of publication: 2-(1,3-Benzothiazol-2-yl)guanidinium chloride
• Authors of publication: Mohamed, Shaaban K.; Horton, Peter N.; El-Remaily, Mahmoud A.A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3132
• a: 3.8857 ± 0.0005 Å
• b: 11.0349 ± 0.0017 Å
• c: 22.186 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 951.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes