Crystallography Open Database

Information card for entry 7218593

Preview

Coordinates	7218593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 Cu O12
Calculated formula	C28 H18 Cu O12
SMILES	[Cu]12(Oc3c(cc(c4c3C(c3c(C4=O)cccc3)=[O]1)O)O)[O]=C1c3c(C(=O)c4c1cccc4)c(cc(c3O2)O)O.O.O
Title of publication	Synthesis, crystal structure, DNA interaction and in vitro anticancer activity of a novel Cu(II) complex of purpurin: Dual poison for human DNA topoisomerase I and II
Authors of publication	Das, Saurabh; Das, Piyal; Jain, Chetan Kumar; Dey, Sanjoy Kumar; Saha, Rajat; Chowdhury, Abhishek Dutta; Choudhury, Susanta Roy; Kumar, Sanjay; Majumder, Hemanta Kumar
Journal of publication	RSC Adv.
Year of publication	2014
a	12.528 ± 0.008 Å
b	12.424 ± 0.005 Å
c	10.381 ± 0.01 Å
α	97.25 ± 0.06°
β	113.87 ± 0.07°
γ	62.167 ± 0.025°
Cell volume	1302.7 ± 1.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
RFsqd	0.158539
Goodness-of-fit parameter for all reflections	8.47
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180516 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85.	7218593.cif
125927	2014-10-28	cif/ Adding structures of 7218593 via cif-deposit CGI script.	7218593.cif