Information card for entry 2009948

Structure parameters

• Formula: C14 H20 N4 O3 S
• Calculated formula: C14 H20 N4 O3 S
• Title of publication: Thiamin acetate, C~12~H~17~N~4~OS^+^.C~2~H~3~O~2~^{-^}
• Authors of publication: Casas, J.S.; Castiñeiras, A.; Couce, M.D.; Sordo, J.; Varela, J.M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1265 - 1267
• a: 6.562 ± 0.001 Å
• b: 12.296 ± 0.001 Å
• c: 18.57 ± 0.001 Å
• α: 90°
• β: 97.62°
• γ: 90°
• Cell volume: 1485.1 ± 0.3 ų
• Cell temperature: 293 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: 0.069
• Weighted residual factors for significantly intense reflections: 0.075
• Goodness-of-fit parameter for significantly intense reflections: 1.59
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No