Information card for entry 2000432

Structure parameters

• Formula: C12 H20 Br N4 O3 S
• Calculated formula: C12 H20 Br N4 O2.5 S
• Title of publication: Structure of thiamine bromide sesquihydrate
• Authors of publication: Hu, N.-H.; Zhang, S.-L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 11
• Pages of publication: 1951 - 1954
• a: 11.676 ± 0.002 Å
• b: 24.819 ± 0.007 Å
• c: 12.344 ± 0.003 Å
• α: 90°
• β: 113.74 ± 0.02°
• γ: 90°
• Cell volume: 3274.4 ± 1.4 ų
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No