Information card for entry 7105218

Structure parameters

• Common name: bis(2-(4-(dimethylamino)phenyl)-3,6-dimethylbenzo(d)thiazol-3- ium) tetraiodide, chloroform solvate 1:2
• Chemical name: bis[2-(4-(dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium] tetraiodide, chloroform solvate 1:2
• Formula: C36 H40 Cl6 I4 N4 S2
• Calculated formula: C36 H40 Cl6 I4 N4 S2
• 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: 36.297 ± 0.003 Å
• b: 7.1666 ± 0.0005 Å
• c: 19.5063 ± 0.0013 Å
• α: 90°
• β: 112.525 ± 0.001°
• γ: 90°
• Cell volume: 4687 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0968
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No