Information card for entry 1561626

Structure parameters

• Formula: C12 H8 Hg2 I4 N6
• Calculated formula: C12 H8 Hg2 I4 N6
• SMILES: [Hg]12(I)([I][Hg]3(I)([I]1)[n]1ccccc1c1[n]3nc3c4cccc[n]4[Hg]4(I)([n]3n1)[I][Hg](I)[I]4)[n]1ccccc1c1[n]2nc(c2ccccn2)nn1
• Title of publication: One-dimensional mercury(II) halide coordination polymers of 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine ligand: Synthesis, crystal structure, spectroscopic and DFT studies
• Authors of publication: Saghatforoush, Lotfali; Khoshtarkib, Zeinab; Amani, Vahid; Bakhtiari, Akbar; Hakimi, Mohammad; Keypour, Hassan
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2016
• Journal volume: 233
• Pages of publication: 311 - 319
• a: 7.2383 ± 0.0012 Å
• b: 8.2046 ± 0.0015 Å
• c: 9.8317 ± 0.0018 Å
• α: 86.452 ± 0.015°
• β: 78.654 ± 0.014°
• γ: 64.386 ± 0.012°
• Cell volume: 516.03 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No