Information card for entry 7012013

Structure parameters

• Common name: (2-(α-hydroxypropyl)thiamine)(Hg2Br6)
• Formula: C15 H24 Br6 Hg2 N4 O2 S
• Calculated formula: C15 H24 Br6 Hg2 N4 O2 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: 11.049 ± 0.005 Å
• b: 15.229 ± 0.004 Å
• c: 8.243 ± 0.002 Å
• α: 95.61 ± 0.02°
• β: 98.67 ± 0.03°
• γ: 94.53 ± 0.03°
• Cell volume: 1358.4 ± 0.8 ų
• Cell 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: 0.1045
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No