Information card for entry 2020865

Structure parameters

• Chemical name: bis(2,6-dimethylpyridinium) tetrachloridocuprate(II)
• Formula: C14 H20 Cl4 Cu N2
• Calculated formula: C14 H20 Cl4 Cu N2
• SMILES: [Cu](Cl)(Cl)([Cl-])[Cl-].[nH+]1c(cccc1C)C.[nH+]1c(cccc1C)C
• Title of publication: The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts
• Authors of publication: Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 48 - 60
• a: 16.9587 ± 0.0003 Å
• b: 7.8858 ± 0.0001 Å
• c: 13.8774 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1855.87 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes