Information card for entry 2017964

Structure parameters

• Chemical name: bis(1-methylpyridinium) hexa-μ~2~-bromido-tetrabromidotetracuprate(II)
• Formula: C12 H16 Br10 Cu4 N2
• Calculated formula: C12 H16 Br10 Cu4 N2
• SMILES: [Cu]1(Br)(Br)[Br][Cu]2([Br]1)[Br][Cu]1([Br]2)[Br][Cu]([Br]1)(Br)Br.[n+]1(ccccc1)C.[n+]1(ccccc1)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: 12.0358 ± 0.0003 Å
• b: 9.5125 ± 0.0002 Å
• c: 12.4133 ± 0.0003 Å
• α: 90°
• β: 105.756 ± 0.001°
• γ: 90°
• Cell volume: 1367.81 ± 0.06 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: 0.1026
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes