Information card for entry 4338085

Structure parameters

• Formula: C22 H28 Cu I O4 S2
• Calculated formula: C22 H28 Cu I O4 S2
• SMILES: I[Cu]12[O]3CC[S]2Cc2c(cccc2)OCCOCCOc2ccccc2C[S]1CC3
• Title of publication: A Ditopic O4S2 Macrocycle and Its Hard, Soft, and Hard/Soft Metal Complexes Exhibiting Endo-, Exo-, or Endo/Exocyclic Coordination: Synthesis, Crystal Structures, NMR Titration, and Physical Properties.
• Authors of publication: Ryu, Hyunsoo; Park, Ki-Min; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 4029 - 4038
• a: 6.8632 ± 0.0001 Å
• b: 18.596 ± 0.0003 Å
• c: 9.3849 ± 0.0002 Å
• α: 90°
• β: 97.289 ± 0.001°
• γ: 90°
• Cell volume: 1188.1 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.467
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No