Information card for entry 2225178

Structure parameters

• Chemical name: 2-Amino-4-<i>tert</i>-butyl-5-(2,4-dichlorobenzyl)thiazol-3-ium bromide
• Formula: C14 H17 Br Cl2 N2 S
• Calculated formula: C14 H17 Br Cl2 N2 S
• SMILES: [Br-].Clc1c(Cc2sc([nH+]c2C(C)(C)C)N)ccc(Cl)c1
• Title of publication: 2-Amino-4-<i>tert</i>-butyl-5-(2,4-dichlorobenzyl)thiazol-3-ium bromide
• Authors of publication: Du, Jie; Peng, Jun-Mei; Li, Ling; Cai, Shi-Hong; Hu, Ai-Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o568
• a: 8.7797 ± 0.0005 Å
• b: 9.3898 ± 0.0005 Å
• c: 11.843 ± 0.0007 Å
• α: 103.96 ± 0.001°
• β: 91.102 ± 0.001°
• γ: 116.648 ± 0.001°
• Cell volume: 837.66 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes