Information card for entry 2020868

Structure parameters

• Common name: Compound X
• Chemical name: bis(2,6-dimethylpyridinium) tetrachlorocuprate(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: 14.3451 ± 0.0003 Å
• b: 7.5569 ± 0.0002 Å
• c: 16.6038 ± 0.0003 Å
• α: 90°
• β: 96.309 ± 0.001°
• γ: 90°
• Cell volume: 1789.03 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes