Information card for entry 2020872

Structure parameters

• Chemical name: bis(1,2,6-trimethylpyridinium) tetrabromidocuprate(II)
• Formula: C16 H24 Br4 Cu N2
• Calculated formula: C16 H24 Br4 Cu N2
• SMILES: [Cu](Br)(Br)([Br-])[Br-].[n+]1(C)c(C)cccc1C.C[n+]1c(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: 8.0517 ± 0.0002 Å
• b: 9.3247 ± 0.0003 Å
• c: 16.4524 ± 0.0005 Å
• α: 75.997 ± 0.002°
• β: 88.567 ± 0.002°
• γ: 65.757 ± 0.002°
• Cell volume: 1088.97 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes