Crystallography Open Database

Information card for entry 4114692

Preview

Coordinates	4114692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Cl F6 N2 P Ru
Calculated formula	C16 H20 Cl F6 N2 P Ru
SMILES	[Ru]123456(Cl)([c]78[cH]1[cH]2[cH]3[cH]4[c]57Cc1c(C8)cccc1)[NH2]CC[NH2]6.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Organometallic Ruthenium(II) Diamine Anticancer Complexes: Arene-Nucleobase Stacking and Stereospecific Hydrogen-Bonding in Guanine Adducts
Authors of publication	Haimei Chen; John A. Parkinson; Simon Parsons; Robert A. Coxall; Robert O. Gould; Peter J. Sadler
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	3064 - 3082
a	11.122 ± 0.0018 Å
b	12.576 ± 0.002 Å
c	25.593 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3579.7 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178917 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/46.	4114692.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114692.cif
68033	2012-10-15	cif/ Adding structures of 4114692 via cif-deposit CGI script.	4114692.cif