Information card for entry 2001628

Structure parameters

• Formula: C14 H18 N6 O S3
• Calculated formula: C14 H18 N6 O S3
• Title of publication: Interactions of thiamine with anions. Structure of thiamine dithiocyanate
• Authors of publication: Hu, N.-H.; Zhang, S.-L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 1178 - 1180
• a: 8.029 ± 0.001 Å
• b: 23.091 ± 0.005 Å
• c: 20.11 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3728.3 ± 1.3 ų
• Cell temperature: 295 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.047
• Goodness-of-fit parameter for significantly intense reflections: 1.91
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No