Information card for entry 4505736

Structure parameters

• Common name: vitamine B1
• Chemical name: 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4- methylthiazolium chloride monohydrochloride'
• Formula: C12 H20 Cl2 N4 O2 S
• Calculated formula: C12 H18 Cl2 N4 O2 S
• Title of publication: X-ray Diffraction and Solid-State NMR Investigation of the Single-Crystal to Single-Crystal Dehydration of Thiamine Hydrochloride Monohydrate
• Authors of publication: Te, Ruth L.; Griesser, Ulrich J.; Morris, Kenneth R.; Byrn, Stephen R.; Stowell, Joseph G.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 997
• a: 6.9928 ± 0.0002 Å
• b: 20.6631 ± 0.001 Å
• c: 11.7695 ± 0.0005 Å
• α: 90°
• β: 98.699 ± 0.002°
• γ: 90°
• Cell volume: 1681.05 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.138
• 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: No
• Has Fobs: No