Information card for entry 2008206

Structure parameters

• Chemical name: {3-[(1-protonated-4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4- methylthiazolium}{3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5- (2-hydroxyethyl)-4-methylthiazolium} heptaiododimercurate dihydrate
• Formula: C24 H39 Hg2 I7 N8 O4 S2
• Calculated formula: C24 H28 Hg2 I7 N8 O4 S2
• Title of publication: Interactions of thiamine with anions: (Hthiamine)(thiamine) heptaiododimercurate dihydrate and its dimethanol monohydrate
• Authors of publication: Hu, Ning-Hai; Liu, Yong-Sheng; Aoki, Katsuyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 304 - 308
• a: 9.257 ± 0.001 Å
• b: 10.947 ± 0.003 Å
• c: 11.911 ± 0.001 Å
• α: 96.86 ± 0.01°
• β: 108.997 ± 0.007°
• γ: 96.59 ± 0.01°
• Cell volume: 1117.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.147
• Weighted residual factors for significantly intense reflections: 0.108
• Goodness-of-fit parameter for all reflections: 0.87
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No