Information card for entry 2010461

Structure parameters

• Formula: C14 H19 N4 O2 S2
• Calculated formula: C15 H16 N4 O2 S2
• Title of publication: Thiamin Thiothiazolone Acetone Solvate, C~12~H~16~N~4~OS~2~.0.5C~3~H~6~O
• Authors of publication: Shin, Whanchul; Lim, Byung Chul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 2
• Pages of publication: 315 - 318
• a: 13.8 ± 0.006 Å
• b: 7.406 ± 0.001 Å
• c: 16.114 ± 0.003 Å
• α: 90°
• β: 106.04 ± 0.02°
• γ: 90°
• Cell volume: 1582.8 ± 0.8 ų
• Cell temperature: 295 K
• Number of distinct elements: 5
• 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: 0.052
• Weighted residual factors for significantly intense reflections: 0.058
• Goodness-of-fit parameter for significantly intense reflections: 0.882
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No