Information card for entry 7037513

Structure parameters

• Formula: C33 H37 Cu I3 N O3 S2
• Calculated formula: C33 H37 Cu I3 N O3 S2
• SMILES: I[I-]I.[Cu]12[S]3Cc4c(OCc5[n]2c(ccc5)COc2c(C[S]1Cc1c(C3)cccc1)cccc2)cccc4.O(CC)CC
• 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: 8.7764 ± 0.0002 Å
• b: 13.5763 ± 0.0003 Å
• c: 30.1113 ± 0.0006 Å
• α: 90°
• β: 98.34 ± 0.001°
• γ: 90°
• Cell volume: 3549.85 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No