Information card for entry 2015141

Structure parameters

• Chemical name: poly[3-[(4-amino-2-methyl-5-pyrimidin-1-io)methyl]-5-(2-hydroxyethyl)-4- methylthiazolium octa-μ-bromochloro(4.4/3.6)-tricadmate(II)
• Formula: C12 H18 Br4.41 Cd3 Cl3.59 N4 O S
• Calculated formula: C12 H18 Br4.409 Cd3 Cl3.591 N4 O S
• Title of publication: Interactions of thiamine with polymeric halogenocadmate anions in the organic‒inorganic hybrid compound (thiaminium)[Cd~3~Br~4.4~Cl~3.6~]
• 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: 12
• Pages of publication: m538 - m541
• a: 7.7492 ± 0.0004 Å
• b: 18.3881 ± 0.001 Å
• c: 18.6756 ± 0.0011 Å
• α: 90°
• β: 96.187 ± 0.001°
• γ: 90°
• Cell volume: 2645.6 ± 0.3 ų
• Cell temperature: 187 ± 1 K
• Ambient diffraction temperature: 187 ± 1 K
• Number of distinct elements: 8
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes