Information card for entry 7223938

Structure parameters

• Formula: C160 H296 Cu12 N24 O132
• Calculated formula: C144 H168 Cu12 N24 O84
• SMILES: C12[C@H](C)NC(=O)c3cc4cc(c3)C(=O)N[C@@H](C)C3=[O][Cu]567([Cu]89([O]=C([C@H](C)NC(=O)c%10cc%11cc(C(=O)N[C@H](C%12=[O][Cu]%13%14%15([O]=C(O[Cu]%16%13([O]=C([C@@H](NC(=O)c%13cc%17cc(C(=O)N[C@H](C%18=[O][Cu]%19%20(O1)([Cu]1([O]=2)([O]=C([C@H](C)NC(=O)c2cc(cc(C(=O)N[C@H](C(O8)=[O]7)C)c2)C(=O)N[C@@H](C)C2=[O][Cu]78%21([O]=C%22O[Cu]%237(O2)([O]=C([C@@H](NC(=O)c2cc(cc(C(=O)N[C@H](C7=[O][Cu]%24%25%26([O]=C%27[C@H](C)NC(=O)c%28cc(cc(c%28)C(=O)N[C@@H](C)C%28=[O][Cu]%29%30%31([Cu](O%28)([O]=C([C@@H](NC%11=O)C)O%29)([O]=C([C@@H](NC(=O)c%11cc(cc(C(=O)N[C@H](C(O%21)=[O]%23)C)c%11)C(=O)N[C@@H](C)C(O5)=[O]9)C)O%30)(OC([C@H](C)NC(=O)c5cc(cc(c5)C(=O)N[C@@H](C)C(O%26)=[O][Cu]%24(O%27)(O7)([O]=C([C@@H](NC%17=O)C)O%25)[OH2])C(=O)N[C@@H](C)C(O%15)=[O]%16)=[O]%31)[OH2])[OH2])C(=O)N[C@H]%22C)[OH2])C)c2)C(=O)N[C@@H](C)C(=[O]%20)O1)C)O8)[OH2])[OH2])O%19)([OH2])O%18)[OH2])C)c%13)C)O%14)(O%12)[OH2])[C@@H](NC4=O)C)[OH2])C)c%10)O6)([OH2])O3)[OH2]
• Title of publication: Synthesis, structure and properties of an octahedral dinuclear-based Cu12 nanocage of trimesoyltri(L-alanine)
• Authors of publication: Chen, Zilu; Liu, Xianlin; Wu, Anfu; Liang, Yuning; Wang, Xinyu; Liang, Fupei
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 33.227 ± 0.002 Å
• b: 33.227 ± 0.002 Å
• c: 24.546 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 27100 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 94
• Hermann-Mauguin space group symbol: P 42 21 2
• Hall space group symbol: P 4n 2n
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No