Information card for entry 2014460

Structure parameters

• Chemical name: 2-amino-4-tolyl-1,3-thiazolium chloride dihydrate
• Formula: C10 H15 Cl N2 O2 S
• Calculated formula: C10 H15 Cl N2 O2 S
• SMILES: s1c([nH+]c(c1)c1ccc(cc1)C)N.[Cl-].O.O
• Title of publication: 2-Acetamido-4-<i>p</i>-tolyl-1,3-thiazole and 2-amino-4-<i>p</i>-tolyl-1,3-thiazolium chloride dihydrate
• Authors of publication: Lynch, Daniel E.; McClenaghan, Ian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o815 - o817
• a: 6.8815 ± 0.0006 Å
• b: 9.3072 ± 0.0014 Å
• c: 19.499 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1248.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0969
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes