Information card for entry 2008207

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 dimethanol-monohydrate
• Formula: C26 H45 Hg2 I7 N8 O5 S2
• Calculated formula: C26 H40 Hg2 I7 N8 O5 S2
• SMILES: CO.c1[n+](c(c(s1)CCO)C)Cc1c(nc([nH+]c1)C)N.[Hg]([I][Hg](I)(I)I)(I)(I)I.O.CO.c1[n+](c(c(s1)CCO)C)Cc1c(nc(nc1)C)N
• 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: 11.797 ± 0.001 Å
• b: 19.238 ± 0.002 Å
• c: 22.012 ± 0.004 Å
• α: 90°
• β: 98.57 ± 0.01°
• γ: 90°
• Cell volume: 4939.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.161
• Weighted residual factors for significantly intense reflections: 0.131
• Goodness-of-fit parameter for all reflections: 0.998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No