Information card for entry 2020875

Structure parameters

• Chemical name: bis(1,2,6-trimethylpyridinium) tetrachloridocuprate(II)
• Formula: C16 H24 Cl4 Cu N2
• Calculated formula: C16 H24 Cl4 Cu N2
• SMILES: [Cu](Cl)(Cl)([Cl-])[Cl-].[n+]1(C)c(C)cccc1C.[n+]1(C)c(C)cccc1C
• 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: 7.9236 ± 0.0004 Å
• b: 9.1502 ± 0.0004 Å
• c: 16.1341 ± 0.0008 Å
• α: 75.409 ± 0.002°
• β: 86.964 ± 0.003°
• γ: 64.493 ± 0.003°
• Cell volume: 1019.63 ± 0.09 ų
• Cell temperature: 350 ± 2 K
• Ambient diffraction temperature: 350 ± 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: 0.0889
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.2022
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes