Information card for entry 2017881

Structure parameters

• Common name: thiamiine iodide
• Chemical name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl- 1,3-thiazol-3-ium iodide 1.25-hydrate
• Formula: C12 H19.5 I N4 O2.25 S
• Calculated formula: C12 H19.5 I N4 O2.25 S
• Title of publication: Interaction of thiamine with anions in the triclinic form of thiamine iodide: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium iodide 1.25-hydrate
• Authors of publication: Li, Shu-Qiang; Hu, Ning-Hai
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o581 - o584
• a: 11.9437 ± 0.001 Å
• b: 12.5913 ± 0.0012 Å
• c: 13.8768 ± 0.0013 Å
• α: 104.9 ± 0.001°
• β: 100.968 ± 0.002°
• γ: 115.129 ± 0.001°
• Cell volume: 1715.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes