Information card for entry 2204934

Structure parameters

• Chemical name: N-Amino-3-methyl-2,3-dihydro-1,3-benzothiazoliminium chloride monohydrate
• Formula: C8 H12 Cl N3 O S
• Calculated formula: C8 H12 Cl N3 O S
• Title of publication: <i>N</i>-Amino-3-methyl-2,3-dihydro-1,3-benzothiazoliminium chloride monohydrate
• Authors of publication: Yathirajan, Hemmige S.; Narasegowda, Rajenahally S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o176 - o178
• a: 21.0397 ± 0.0019 Å
• b: 11.6598 ± 0.0012 Å
• c: 8.6694 ± 0.0008 Å
• α: 90°
• β: 92.935 ± 0.007°
• γ: 90°
• Cell volume: 2124 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes