Crystallography Open Database

Information card for entry 4121582

Preview

Coordinates	4121582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 Au F6 N6 P
Calculated formula	C21 H16 Au F6 N6 P
SMILES	[Au]123n4c5ccc4C=[N]2CCC[N]3=Cc2n1c(cc2)c1nc2c(nc51)cccc2.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Gold(III) Macrocycles: Nucleotide-Specific Unconventional Catalytic Inhibitors of Human Topoisomerase I.
Authors of publication	Akerman, Kate J.; Fagenson, Alexander M.; Cyril, Vidusha; Taylor, Michael; Muller, Mark T.; Akerman, Matthew P.; Munro, Orde Q.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	15
Pages of publication	5670
a	16.473 ± 0.005 Å
b	6.98 ± 0.005 Å
c	18.804 ± 0.005 Å
α	90°
β	105.675 ± 0.005°
γ	90°
Cell volume	2081.7 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
179017 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121582.cif
110330	2014-04-18	cif/ Updating files of 4121582, 4121583, 4121584 Original log message: Adding full bibliography for 4121582--4121584.cif.	4121582.cif
108876	2014-04-03	cif/ Adding structures of 4121582, 4121583, 4121584 via cif-deposit CGI script.	4121582.cif