Information card for entry 7011407

Structure parameters

• Formula: C26 H28 Cu4 I4 N4 S2
• Calculated formula: C26 H28 Cu4 I4 N4 S2
• SMILES: c1cccc2[n]1[Cu]134[I][Cu]4([I]1)[n]1c(C[S]4Cc5cccc[n]5[Cu]564[I][Cu]6([I]5)[n]4c(C[S]3C2)cccc4C)cccc1C
• Title of publication: Methyl group influence on the formation of CuI complexes with thio-pyridine ligands
• Authors of publication: Paula L. Caradoc-Davies; Lyall R. Hanton; Justin M. Hodgkiss; Mark D. Spicer
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 1581 - 1585
• a: 10.354 ± 0.005 Å
• b: 16.245 ± 0.005 Å
• c: 10.528 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.08 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1743.5 ± 1.3 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No