Information card for entry 1560748

Structure parameters

• Formula: C12 H20 Cl2 N4 O2 S
• Calculated formula: C12 H20 Cl2 N4 O2 S
• SMILES: [Cl-].[Cl-].s1c(CCO)c([n+](Cc2c[nH+]c(nc2N)C)c1)C.O
• Title of publication: Temperature-Dependent Low-Frequency Vibrations of Thiamine Crystal Containing Hydrated Ions.
• Authors of publication: Takahashi, Masae; Kowada, Mitsuru; Matsui, Hiroshi; Kwon, Eunsang; Ikemoto, Yuka
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2021
• Journal volume: 125
• Journal issue: 9
• Pages of publication: 1837 - 1844
• a: 6.966 ± 0.0012 Å
• b: 20.504 ± 0.004 Å
• c: 11.68 ± 0.002 Å
• α: 90°
• β: 98.372 ± 0.007°
• γ: 90°
• Cell volume: 1650.5 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No