Information card for entry 7012012

Structure parameters

• Common name: (2-(α-hydroxyethyl)thiamine)(HgI4).H2O
• Formula: C14 H24 Hg I4 N4 O3 S
• Calculated formula: C14 H22 Hg I4 N4 O3 S
• Title of publication: Anion coordination and molecular assembly in C2-substituted thiamine‒anion systems: effects of the anion and molecular conformation
• Authors of publication: Hu, Ning-Hai; Norifusa, Toshio; Aoki, Katsuyuki
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 3
• Pages of publication: 335
• a: 10.109 ± 0.002 Å
• b: 20.755 ± 0.003 Å
• c: 12.601 ± 0.002 Å
• α: 90°
• β: 92.637 ± 0.015°
• γ: 90°
• Cell volume: 2641 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No