Information card for entry 4122974

Structure parameters

• Formula: C168 H104 Cu8 N24 O56
• Calculated formula: C168 H104 Cu8 N24 O56
• SMILES: C12c3cccc(c3)NC(=O)c3nc(ccc3)C(=O)Nc3cccc(c3)C3=[O][Cu]456([OH2])[Cu]78(O3)([O]=C(c3cccc(NC(=O)c9nc(ccc9)C(=O)Nc9cccc(c9)C9=[O][Cu]%10%11%12([O]=C%13c%14cccc(c%14)NC(=O)c%14nc(ccc%14)C(=O)Nc%14cccc(c%14)C%14=[O][Cu]%15%16%17([O]=C(O[Cu]%18%15(O%14)([O]=C(c%14cccc(NC(=O)c%15nc(ccc%15)C(=O)Nc%15cccc(c%15)C%15=[O][Cu]%19%20([O]=2)([Cu](O1)([OH2])(O%15)([O]=C(c1cccc(NC(=O)c2nc(C(=O)Nc%15cccc(C(O%17)=[O]%18)c%15)ccc2)c1)O%19)[O]=C(c1cccc(c1)NC(=O)c1nc(ccc1)C(=O)Nc1cccc(c1)C(=[O]7)O5)O%20)[OH2])c%14)O%16)[OH2])c1cccc(NC(=O)c2nc(C(=O)Nc5cccc(C(=[O][Cu]%11(O%13)(O9)([OH2])[O]=C(c7cccc(NC(=O)c9nc(C(=O)Nc%11cccc(C(O8)=[O]6)c%11)ccc9)c7)O%12)O%10)c5)ccc2)c1)[OH2])[OH2])c3)O4)[OH2]
• Title of publication: Preparation of Core-Shell Coordination Molecular Assemblies via the Enrichment of Structure-Directing "Codes" of Bridging Ligands and Metathesis of Metal Units.
• Authors of publication: Park, Jinhee; Chen, Ying-Pin; Perry, Zachary; Li, Jian-Rong; Zhou, Hong-Cai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141120112955009
• a: 23.524 ± 0.005 Å
• b: 31.791 ± 0.007 Å
• c: 48.797 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 36493 ± 13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.2137
• Residual factor for significantly intense reflections: 0.1591
• Weighted residual factors for significantly intense reflections: 0.3077
• Weighted residual factors for all reflections included in the refinement: 0.3287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No