Information card for entry 4303059

Structure parameters

• Formula: C43 H54 Cl Cu O11 S4
• Calculated formula: C43 H54 Cl Cu O11 S4
• SMILES: [Cu]12([S]3Cc4c(OCCOc5c(C[S]1CCOCC3)cccc5)cccc4)[S]1Cc3c(OCCOc4c(C[S]2CCOCC1)cccc4)cccc3.O=C(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Donor-Set-Induced Coordination Sphere and Oxidation-State Switching in the Copper Complexes of O2S2X (X = S, O and NH) Macrocycles
• Authors of publication: Minhye Jo; Joobeom Seo; Moo Lyong Seo; Kyu Seong Choi; Seong Keuck Cha; Leonard F. Lindoy; Shim Sung Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8186 - 8191
• a: 10.8795 ± 0.0004 Å
• b: 17.3466 ± 0.0006 Å
• c: 24.3582 ± 0.0009 Å
• α: 90°
• β: 97.291 ± 0.001°
• γ: 90°
• Cell volume: 4559.8 ± 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: 0.1365
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No