Information card for entry 4315455

Structure parameters

• Formula: C116 H128 Cu4 N4 O22 S8
• Calculated formula: C116 H122 Cu4 N4 O22 S8
• SMILES: C12c3ccccc3SCc3c(C)cc(C)c(CSc4ccccc4C4=[O][Cu]567([O]=C8c9ccccc9SCc9c(C)cc(C)c(CSc%10ccccc%10C%10=[O][Cu]%11%12([O]=2)([Cu]2(O1)([OH]CC)(O%10)[O]=C(O%11)c1ccccc1SCc1c(C)cc(C)c(CSc%10ccccc%10C(O6)=[O][Cu]7(O8)(O4)([O]=C(O5)c4ccccc4SCc4c(C)cc(C)c(CSc5ccccc5C(O%12)=[O]2)c4C)[OH]CC)c1C)[O]=CN(C)C)c9C)[O]=CN(C)C)c3C.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Self-Assembly of Metal-Organic Supramolecules: From a Metallamacrocycle and a Metal-Organic Coordination Cage to 1D or 2D Coordination Polymers Based on Flexible Dicarboxylate Ligands
• Authors of publication: Fangna Dai; Jianmin Dou; Haiyan He; Xiaoliang Zhao; Daofeng Sun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4117 - 4124
• a: 14.9432 ± 0.001 Å
• b: 25.1208 ± 0.0016 Å
• c: 15.3915 ± 0.001 Å
• α: 90°
• β: 91.736 ± 0.001°
• γ: 90°
• Cell volume: 5775.1 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No