Crystallography Open Database

Information card for entry 4114691

Preview

Coordinates	4114691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 Cl F6 N2 P Ru
Calculated formula	C16 H22 Cl F6 N2 P Ru
SMILES	[Ru]123456(Cl)([NH2]CC[NH2]1)[c]17[c]6([cH]5[cH]4[cH]3[cH]21)CC1=C(C7)CC=CC1.[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	12.171 ± 0.003 Å
b	8.4733 ± 0.0018 Å
c	18.946 ± 0.004 Å
α	90°
β	103.854 ± 0.003°
γ	90°
Cell volume	1897 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0616
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4114691.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114691.cif
68032	2012-10-15	cif/ Adding structures of 4114691 via cif-deposit CGI script.	4114691.cif