Information card for entry 4303057

Structure parameters

• Formula: C20 H26 Cl2 Cu O11 S3
• Calculated formula: C20 H26 Cl2 Cu O11 S3
• SMILES: [Cu]12([S]3Cc4c(OCCOc5c(C[S]2CC[S]1CC3)cccc5)cccc4)[OH2].Cl(=O)(=O)(=O)[O-].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: 10.314 ± 0.002 Å
• b: 15.819 ± 0.003 Å
• c: 30.975 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5053.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No