Information card for entry 2207716

Structure parameters

• Chemical name: Thiamine dichloride monohydrate
• Formula: C12 H20 Cl2 N4 O2 S
• Calculated formula: C12 H20 Cl2 N4 O2 S
• SMILES: [Cl-].[Cl-].s1c(c([n+](c1)Cc1c(N)nc([nH+]c1)C)C)CCO.O
• Title of publication: Thiamine dichloride monohydrate: vitamin B1 (form III)
• Authors of publication: T. Balasubramanian.; S. R. Jebas; S. Thamotharan; G. Rheinwald; Lang, A. G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o290 - o292
• a: 9.1437 ± 0.0002 Å
• b: 7.3438 ± 0.0002 Å
• c: 24.7447 ± 0.0006 Å
• α: 90°
• β: 92.112 ± 0.001°
• γ: 90°
• Cell volume: 1660.47 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes