Information card for entry 7107349

Structure parameters

• Formula: C40 H40 Cl4 Hg2 N8 O6
• Calculated formula: C36 H28 Cl4 Hg2 N8 O4
• SMILES: c1cc2cc[n]1[Hg](Cl)([n]1ccc(C(=O)Nc3c(cccc3)NC(=O)c3cc[n](cc3)[Hg]([n]3ccc(C(=O)Nc4c(cccc4)NC2=O)cc3)(Cl)Cl)cc1)Cl
• Title of publication: Supramolecular isomerism of a metallocyclic dipyridyldiamide ligand metal halide system generating isostructural (Hg, Co and Zn) porous materials
• Authors of publication: Christopher D. Jones; Jin Chong Tan; Gareth O. Lloyd
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2110
• a: 7.5177 ± 0.0002 Å
• b: 11.6687 ± 0.0003 Å
• c: 24.2254 ± 0.0007 Å
• α: 90°
• β: 95.782 ± 0.002°
• γ: 90°
• Cell volume: 2114.28 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No