Information card for entry 4501829

Structure parameters

• Common name: thiamine hydrochloride monomethanolate
• Formula: C13 H22 Cl2 N4 O2 S
• Calculated formula: C13 H22 Cl2 N4 O2 S
• SMILES: s1c[n+](Cc2c(nc([nH+]c2)C)N)c(C)c1CCO.[Cl-].[Cl-].OC
• Title of publication: Characterization and Structure Analysis of Thiamine Hydrochloride Methanol Solvate
• Authors of publication: Chakravarty, Paroma; Suryanarayanan, Raj
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 4414
• a: 7.2946 ± 0.0008 Å
• b: 11.0874 ± 0.0013 Å
• c: 11.3981 ± 0.0013 Å
• α: 105.55 ± 0.001°
• β: 90.819 ± 0.001°
• γ: 101.825 ± 0.001°
• Cell volume: 866.92 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0327
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No