Crystallography Open Database

Information card for entry 4121583

Preview

Coordinates	4121583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 Au F3 N6 O3 S
Calculated formula	C24 H20 Au F3 N6 O3 S
SMILES	[Au]123n4c5ccc4C=[N]1CC(C[N]2=Cc1n3c(cc1)c1nc2ccccc2nc51)(C)C.S(=O)(=O)([O-])C(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	17.092 ± 0.005 Å
b	25.52 ± 0.005 Å
c	13.625 ± 0.005 Å
α	90°
β	119.057 ± 0.005°
γ	90°
Cell volume	5195 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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.	4121583.cif
110330	2014-04-18	cif/ Updating files of 4121582, 4121583, 4121584 Original log message: Adding full bibliography for 4121582--4121584.cif.	4121583.cif
108876	2014-04-03	cif/ Adding structures of 4121582, 4121583, 4121584 via cif-deposit CGI script.	4121583.cif