Information card for entry 2243421

Structure parameters

• Chemical name: [μ~2~-2,5,8,11,14,17-Hexathia-[9.9](2,6,3,5)-pyrazinophane]bis[bromidocopper(II)] dibromide
• Formula: C16 H24 Br4 Cu2 N2 S6
• Calculated formula: C16 H24 Br4 Cu2 N2 S6
• SMILES: c12C[S]3CC[S]4CC[S]5Cc([n]1[Cu]345Br)c1C[S]3CC[S]4CC[S]5Cc2[n]1[Cu]345Br.[Br-].[Br-]
• Title of publication: Crystal structures of [(μ~2~-L1)dibromidodicopper(II)] dibromide and poly[[(μ~2~-L1)diiodidodicopper(I)]-di-μ-iodido-dicopper(I)], where L1 is 2,5,8,11,14,17-hexathia-[9.9](2,6,3,5)-pyrazinophane
• Authors of publication: Assoumatine, Tokouré; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 984 - 989
• a: 7.209 ± 0.0007 Å
• b: 8.1422 ± 0.0008 Å
• c: 12.3904 ± 0.0014 Å
• α: 71.842 ± 0.012°
• β: 74.702 ± 0.012°
• γ: 72.694 ± 0.012°
• Cell volume: 647.93 ± 0.13 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes