Information card for entry 2020864

Structure parameters

• Chemical name: bis(1,2,3-trimethylpyridnium) tetrabromidocuprate(II)
• Formula: C16 H24 Br4 Cu N2
• Calculated formula: C16 H24 Br4 Cu N2
• SMILES: Br[Cu](Br)([Br-])[Br-].[n+]1(c(c(ccc1)C)C)C.[n+]1(c(c(ccc1)C)C)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: 17.6373 ± 0.0005 Å
• b: 9.4076 ± 0.0004 Å
• c: 14.7798 ± 0.0005 Å
• α: 90°
• β: 118.396 ± 0.002°
• γ: 90°
• Cell volume: 2157.27 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes