Information card for entry 2019055

Structure parameters

• Chemical name: [μ-<i>N</i>,<i>N</i>'-Bis(pyridin-3-yl)benzene-1,4-dicarboxamide-1:2κ^2^<i>N</i>:<i>N</i>']bis{[<i>N</i>,<i>N</i>'-bis(pyridin-3-yl)benzene-1,4-dicarboxamide-κ<i>N</i>]diiodidomercury(II)}
• Formula: C54 H42 Hg2 I4 N12 O6
• Calculated formula: C54 H42 Hg2 I4 N12 O6
• SMILES: c1ccc(c[n]1[Hg](I)([n]1cccc(NC(=O)c2ccc(C(=O)Nc3ccc[n](c3)[Hg](I)(I)[n]3cccc(c3)NC(=O)c3ccc(cc3)C(=O)Nc3cnccc3)cc2)c1)I)NC(=O)c1ccc(cc1)C(=O)Nc1cnccc1
• Title of publication: A novel two-dimensional metal‒organic supramolecular framework including π‒π stacking and hydrogen-bond interactions
• Authors of publication: Wu, Xiao-Liu; Zhang, Xiao-Min; Huang, Shu-Yun; Zhou, Wei-Na; Wang, Zhi-Chang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: 730 - 733
• a: 18.416 ± 0.003 Å
• b: 9.2907 ± 0.0017 Å
• c: 16.229 ± 0.003 Å
• α: 90°
• β: 98.059 ± 0.005°
• γ: 90°
• Cell volume: 2749.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0462
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes