Crystallography Open Database

Information card for entry 4069664

Preview

Coordinates	4069664.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CODRu(acac)2
Formula	C18 H26 O4 Ru
Calculated formula	C18 H26 O4 Ru
SMILES	[Ru]12345(OC(=CC(=[O]1)C)C)(OC(=CC(=[O]2)C)C)[CH]1CC[CH]3=[CH]4CC[CH]5=1
Title of publication	Tuning the Efficacy of Ruthenium(II)-Arene (RAPTA) Antitumor Compounds with Fluorinated Arene Ligands
Authors of publication	Renfrew, Anna K.; Phillips, Andrew D.; Tapavicza, Enrico; Scopelliti, Rosario; Rothlisberger, Ursula; Dyson, Paul J.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	17
Pages of publication	5061
a	7.7873 ± 0.0003 Å
b	16.0694 ± 0.0004 Å
c	14.468 ± 0.0004 Å
α	90°
β	104.012 ± 0.003°
γ	90°
Cell volume	1756.61 ± 0.1 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
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	0.0315
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178585 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/96.	4069664.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069664.cif
40382	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069664, 4069665, 4069666, 4069667, 4069668, 4069669, 4069670 via cif-deposit CGI script.	4069664.cif