Information card for entry 7105219

Structure parameters

• Common name: (2-(4-(dimethylamino)phenyl)-3,6-dimethylbenzo(d)thiazol-3- ium) iodide, chloroform solvate 1:1
• Chemical name: [2-(4-(dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium] iodide, chloroform solvate 1:1
• Formula: C18 H20 Cl3 I N2 S
• Calculated formula: C18 H20 Cl3 I N2 S
• SMILES: c1(ccc(cc1)c1[n+](c2c(s1)cc(cc2)C)C)N(C)C.[I-].C(Cl)(Cl)Cl
• Title of publication: Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level.
• Authors of publication: Rodríguez-Rodríguez, Cristina; Rimola, Albert; Rodríguez-Santiago, Luis; Ugliengo, Piero; Alvarez-Larena, Angel; Gutiérrez-de-Terán, Hugo; Sodupe, Mariona; González-Duarte, Pilar
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 7
• Pages of publication: 1156 - 1158
• a: 7.45 ± 0.0005 Å
• b: 14.7704 ± 0.0009 Å
• c: 19.5483 ± 0.0012 Å
• α: 90°
• β: 94.431 ± 0.001°
• γ: 90°
• Cell volume: 2144.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No