Crystallography Open Database

Information card for entry 4311159

Preview

Coordinates	4311159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H30 Cl4 I4 N4 O8 Zn2
Calculated formula	C40 H24 Cl4 I4 N4 O8 Zn2
SMILES	Ic1c2O[Zn]3(Oc4c(I)cc(Cl)c5c4[n]3ccc5)([n]3c2c(c(Cl)c1)ccc3)[OH2].O1CCCC1.O
Title of publication	Clioquinol, a Drug for Alzheimer's Disease Specifically Interfering with Brain Metal Metabolism: Structural Characterization of Its Zinc(II) and Copper(II) Complexes
Authors of publication	Massimo Di Vaira; Carla Bazzicalupi; Pierluigi Orioli; Luigi Messori; Bruno Bruni; Paolo Zatta
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	3795 - 3797
a	10.265 ± 0.005 Å
b	11.432 ± 0.005 Å
c	20.32 ± 0.005 Å
α	99.61 ± 0.005°
β	95.56 ± 0.005°
γ	92.51 ± 0.005°
Cell volume	2335.6 ± 1.6 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2117
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1988
Weighted residual factors for all reflections included in the refinement	0.286
Goodness-of-fit parameter for all reflections included in the refinement	0.907
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	mokα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179150 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/11.	4311159.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311159.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311159.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311159.cif
2651	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311159 via cif-deposit CGI script.	4311159.cif