Information card for entry 2208895

Structure parameters

• Chemical name: Poly[bis[1,3,5-tris(imidazol-1-ylmethyl)-2,4,6- trimethylbenzene]hexabromotrimercury(II)]
• Formula: C42 H48 Br6 Hg3 N12
• Calculated formula: C42 H48 Br6 Hg3 N12
• SMILES: [Hg](Br)([n]1cn(Cc2c(c3c(c(c2C)Cn2c[n](cc2)[Hg](Br)(Br)[n]2cn(Cc4c(c(c(c(c4C)Cn4c[n]([Hg](Br)(Br)[n]5cn(C3)cc5)cc4)C)Cn3cncc3)C)cc2)C)C)cc1)(Br)[n]1cn(Cc2c(c3c(c(c2C)Cn2c[n](cc2)[Hg](Br)(Br)[n]2cn(Cc4c(c(c(c(c4C)Cn4c[n]([Hg](Br)(Br)[n]5cn(C3)cc5)cc4)C)Cn3c[n]([Hg](Br)Br)cc3)C)cc2)C)C)cc1
• Title of publication: Poly[hexabromobis[μ~3~-1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene]trimercury(II)]
• Authors of publication: Xiao-Feng Wang; Yang Lv; Taka-aki Okamura; Wei-Yin Sun; Norikazu Ueyama
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m1124 - m1126
• a: 13.927 ± 0.009 Å
• b: 11.7 ± 0.01 Å
• c: 31.83 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5187 ± 6 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections included in the refinement: 0.0316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes