Information card for entry 1544984

Structure parameters

• Formula: C34 H30 Cu4 I4 N6 S4
• Calculated formula: C34 H30 Cu4 I4 N6 S4
• SMILES: [I]12[Cu]345[I][Cu]674[I]3[Cu]32([I][Cu]213[S](c1[n]5cccc1)Cc1[n]2c(ccc1)CSc1ncccc1)[n]1ccccc1[S]6Cc1[n]7c(ccc1)CSc1ncccc1
• 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: 8.811 ± 0.0001 Å
• b: 10.0997 ± 0.0001 Å
• c: 12.544 ± 0.0002 Å
• α: 101.523 ± 0.001°
• β: 102.995 ± 0.001°
• γ: 104.283 ± 0.001°
• Cell volume: 1014.82 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0184
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.0445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No