Crystallography Open Database

Information card for entry 7223938

Preview

Coordinates	7223938.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
174574 (current)	2016-01-19	cif/ Adding structures of 7223938 via cif-deposit CGI script.	7223938.cif