Information card for entry 4122976

Structure parameters

• Formula: C252 H156 Cu12 N36 O84
• Calculated formula: C252 H156 Cu12 N36 O84
• SMILES: C12c3ccc(cc3)NC(=O)c3nc(ccc3)C(=O)Nc3ccc(cc3)C3=[O][Cu]456([Cu]78(O3)([O]=C(c3ccc(cc3)NC(=O)c3cccc(C(=O)Nc9ccc(cc9)C9=[O][Cu]%10%11%12([Cu]%13%14(O9)([O]=C(c9ccc(cc9)NC(=O)c9cccc(C(=O)Nc%15ccc(C%16=[O][Cu]%17%18%19([O]=C%20O[Cu]%21%17([O]=C(c%17ccc(cc%17)NC(=O)c%17cccc(C(=O)Nc%22ccc(cc%22)C%22=[O][Cu]%23%24%25([Cu]([O]=C(c%26ccc(cc%26)NC(=O)c%26cccc(C(=O)Nc%27ccc(C(=[O]5)O7)cc%27)n%26)O%23)([O]=C(c5ccc(cc5)NC(=O)c5nc(ccc5)C(=O)Nc5ccc(cc5)C5=[O][Cu]7%23([O]=1)([Cu](O2)([OH2])(O5)([O]=C(O7)c1ccc(NC(=O)c2nc(ccc2)C(=O)Nc2ccc(cc2)C(O%19)=[O]%21)cc1)[O]=C(O%23)c1ccc(NC(=O)c2nc(C(=O)Nc5ccc(C(=[O]%12)O%14)cc5)ccc2)cc1)[OH2])O%24)(OC(=[O]%25)c1ccc(NC(=O)c2nc(ccc2)C(=O)Nc2ccc(cc2)C2=[O][Cu]57%12([O]=C(c%14ccc(cc%14)NC(=O)c%14nc(ccc%14)C(=O)Nc%14ccc%20cc%14)O[Cu]5([OH2])([O]=C(O7)c5ccc(NC(=O)c7nc(C(=O)Nc%14ccc(C(O%11)=[O]%13)cc%14)ccc7)cc5)([O]=C(O%12)c5ccc(NC(=O)c7nc(ccc7)C(=O)Nc7ccc(cc7)C(O6)=[O]8)cc5)O2)[OH2])cc1)([OH2])O%22)[OH2])n%17)O%18)(O%16)[OH2])[OH2])cc%15)n9)O%10)[OH2])[OH2])n3)O4)[OH2])[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: 26.273 ± 0.005 Å
• b: 26.687 ± 0.005 Å
• c: 29.106 ± 0.006 Å
• α: 90.067 ± 0.003°
• β: 108.93 ± 0.002°
• γ: 105.381 ± 0.002°
• Cell volume: 18527 ± 6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2168
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No