Information card for entry 4338086

Structure parameters

• Formula: C44 H56 Cu2 I2 O8 S4
• Calculated formula: C44 H56 Cu2 I2 O8 S4
• SMILES: c1ccc2c(c1)OCCOCCOc1c(C[S]3CCOCC[S](C2)[Cu]243[I][Cu]34([I]2)[S]2CCOCC[S]3Cc3c(cccc3)OCCOCCOc3c(C2)cccc3)cccc1
• 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: 9.1904 ± 0.0006 Å
• b: 20.0371 ± 0.0014 Å
• c: 15.1204 ± 0.0009 Å
• α: 90°
• β: 120.884 ± 0.004°
• γ: 90°
• Cell volume: 2389.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No