Information card for entry 2017968

Structure parameters

• Chemical name: bis(3,4-dimethylpyridinium) hexa-μ-bromido-tetrabromidotetracuprate(II)
• Formula: C14 H20 Br10 Cu4 N2
• Calculated formula: C14 H20 Br10 Cu4 N2
• SMILES: [Cu]1(Br)(Br)[Br][Cu]2([Br]1)[Br][Cu]1([Br]2)[Br][Cu]([Br]1)(Br)Br.[nH+]1ccc(c(c1)C)C.[nH+]1cc(c(cc1)C)C
• Title of publication: Nine compounds containing high-nuclearity [Cu~<i>n~</i><i>X</i>~2<i>n~+2</i>]^2{-^} (<i>n</i> = 4, 5 or 7; <i>X</i> = Cl or Br) quasi-planar oligomers
• Authors of publication: Kelley, Annette; Akkina, Subhash; Devarapally, Goutham K.; Nalla, Soujanya; Pasam, Divya; Madhabushi, Shravani; Bond, Marcus R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m22 - m34
• a: 9.5112 ± 0.0004 Å
• b: 12.3581 ± 0.0005 Å
• c: 12.4617 ± 0.0006 Å
• α: 90°
• β: 91.502 ± 0.003°
• γ: 90°
• Cell volume: 1464.25 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes