Crystallography Open Database

Information card for entry 7226688

Preview

Coordinates	7226688.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Complex 1
Formula	C68 H72 Cl4 Cu4 N4 O12
Calculated formula	C68 H72 Cl4 Cu4 N4 O12
SMILES	[Cu]1234(Oc5c(C=[N]1[C@@H](C[O]13[Cu]367(Oc8c(C=[N]3[C@@H](C[O]37[Cu]79(Oc%10c(C=[N]7[C@@H](C[O]269)Cc2ccccc2)cc(Cl)cc%10)([O]24[Cu]413([N]([C@@H](C2)Cc1ccccc1)=Cc1cc(Cl)ccc1O4)[OH]C)[OH]C)Cc1ccccc1)cc(Cl)cc8)[OH]C)Cc1ccccc1)cc(Cl)cc5)[OH]C
Title of publication	Two Chiral Alkanolamine Schiff base Cu (II) Complexes as Potential Anticancer Agents: Synthesis, Structure, DNA/protein Interactions and Cytotoxic Activity
Authors of publication	Niu, Meiju; Li, Zhen; Li, Xiao; Huang, Xianqiang
Journal of publication	RSC Adv.
Year of publication	2016
a	13.659 ± 0.0012 Å
b	14.6041 ± 0.0013 Å
c	18.4079 ± 0.0016 Å
α	94.569 ± 0.001°
β	101.034 ± 0.002°
γ	98.8 ± 0.002°
Cell volume	3539.1 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1947
Residual factor for significantly intense reflections	0.1141
Weighted residual factors for significantly intense reflections	0.2843
Weighted residual factors for all reflections included in the refinement	0.3292
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
192220 (current)	2017-02-17	cif/7 Fixing Z values and formulae	7226688.cif
186875	2016-10-01	cif/ Adding structures of 7226688, 7226689 via cif-deposit CGI script.	7226688.cif