Information card for entry 1544983

Structure parameters

• Formula: C34 H30 Cu4 I4 N6 S4
• Calculated formula: C34 H30 Cu4 I4 N6 S4
• SMILES: [I]12[Cu]3456[I]7[Cu]814([I][Cu]128[S](c2[n]6cccc2)Cc2[n]1c(ccc2)CSc1ncccc1)[n]1ccccc1[S]1[Cu]57([I]3)[n]2c(C1)cccc2CSc1ncccc1
• Title of publication: Anion exchange coupled with the reduction and dimerisation of a copper(ii) nitrate complex of tripyridyl dithioether via a single-crystal-to-single-crystal transformation
• Authors of publication: Lee, Hyeong-Hwan; Park, In-Hyeok; Kim, Seulgi; Lee, Eunji; Ju, Huiyeong; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2592
• a: 14.003 ± 0.0003 Å
• b: 8.7535 ± 0.0002 Å
• c: 16.9635 ± 0.0003 Å
• α: 90°
• β: 93.969 ± 0.001°
• γ: 90°
• Cell volume: 2074.32 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0186
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.0422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No