Information card for entry 2015000

Structure parameters

• Common name: thiamine tetraphenylborate monohydrate
• Chemical name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium tetraphenylborate monohydrate
• Formula: C36 H39 B N4 O2 S
• Calculated formula: C36 H39 B N4 O2 S
• SMILES: s1c[n+](c(c1CCO)C)Cc1c(nc(nc1)C)N.O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Thiamine tetraphenylborate monohydrate: a two-dimensional hydrogen-bonded network with (4,4)-topology
• Authors of publication: Hu, Ning-Hai; Jia, Heng-Qing; Xu, Jing-Wei; Katsuyuki Aoki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o457 - o459
• a: 14.6464 ± 0.0006 Å
• b: 10.6667 ± 0.0004 Å
• c: 20.4459 ± 0.0008 Å
• α: 90°
• β: 95.523 ± 0.001°
• γ: 90°
• Cell volume: 3179.4 ± 0.2 ų
• Cell temperature: 187 ± 1 K
• Ambient diffraction temperature: 187 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes