Information card for entry 1561625

Structure parameters

• Formula: C12 H8 Br2 Hg N6
• Calculated formula: C12 H8 Br2 Hg N6
• SMILES: [Hg](Br)(Br)[n]1c(cccc1)c1nnc(nn1)c1cccc[n]1[Hg](Br)(Br)[n]1c(cccc1)c1nnc(nn1)c1ccccn1
• 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: 7.366 ± 0.0011 Å
• b: 7.6676 ± 0.0011 Å
• c: 7.8964 ± 0.0013 Å
• α: 115.26 ± 0.011°
• β: 93.94 ± 0.013°
• γ: 107.423 ± 0.012°
• Cell volume: 374.73 ± 0.12 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: 0.0464
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No