Information card for entry 2018095

Structure parameters

• Chemical name: 2,3-dimethylpyridinium aquatrichloridocuprate(II)
• Formula: C7 H12 Cl3 Cu N O
• Calculated formula: C7 H12 Cl3 Cu N O
• SMILES: c1([nH+]cccc1C)C.[Cl]1[Cu](Cl)([OH2])([Cl][Cu]1([OH2])(Cl)Cl)Cl.c1(c(ccc[nH+]1)C)C
• Title of publication: [CuCl~3~(H~2~O)]^{-^} complexes aggregated to form hydrate columns in methyl-substituted pyridinium or piperidinium salts
• Authors of publication: Nalla, Sowjanya; Bond, Marcus R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m185 - m194
• a: 8.8088 ± 0.0004 Å
• b: 8.7803 ± 0.0004 Å
• c: 8.757 ± 0.0004 Å
• α: 74.101 ± 0.003°
• β: 76.513 ± 0.004°
• γ: 59.895 ± 0.007°
• Cell volume: 559.77 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes