Information card for entry 7037515

Structure parameters

• Formula: C116 H108 Cu4 I4 N4 O8 S8
• Calculated formula: C116 H108 Cu4 I4 N4 O8 S8
• SMILES: [I]1[Cu]23[I][Cu]41[S]1Cc5c(cccc5)OCc5cccc(n5)COc5c(C[S]6Cc7c(C[S](Cc8c(COc9nc(ccc9)COc9c(C[S]4Cc4c(C1)cccc4)cccc9)cccc8)[Cu]16[I][Cu]4([I]1)[S]1Cc6c(cccc6)OCc6cccc(COc8c(C[S]2Cc2c(C[S]3Cc3c(COc9nc(ccc9)COc9c(C[S]4Cc4c(C1)cccc4)cccc9)cccc3)cccc2)cccc8)n6)cccc7)cccc5
• Title of publication: A double decker type complex: copper(i) iodide complexation with mixed donor macrocycles via [1 : 1] and [2 : 2] cyclisations.
• Authors of publication: Kang, Yunji; Park, In-Hyeok; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4528 - 4533
• a: 14.275 ± 0.003 Å
• b: 14.778 ± 0.003 Å
• c: 18.504 ± 0.003 Å
• α: 109.751 ± 0.011°
• β: 93.682 ± 0.011°
• γ: 116.299 ± 0.01°
• Cell volume: 3186 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2027
• Residual factor for significantly intense reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.3211
• Weighted residual factors for all reflections included in the refinement: 0.3614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No