Crystallography Open Database

Information card for entry 4079972

Preview

Coordinates	4079972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H35 Cl4 N3 O Ru
Calculated formula	C38 H35 Cl4 N3 O Ru
SMILES	[Ru]123456(Cl)(Oc7n(nc(c7C(=[N]1c1ccccc1)c1cc7ccccc7cc1)C)c1ccccc1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.C(Cl)(Cl)Cl
Title of publication	Cytotoxicity of Ruthenium‒Arene Complexes Containing β-Ketoamine Ligands
Authors of publication	Pettinari, Riccardo; Pettinari, Claudio; Marchetti, Fabio; Clavel, Catherine M.; Scopelliti, Rosario; Dyson, Paul J.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	1
Pages of publication	309
a	11.0725 ± 0.0004 Å
b	15.21 ± 0.0005 Å
c	21.3541 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3596.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178688 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/99.	4079972.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079972.cif
74115	2013-02-21	cif/ Adding structures of 4079971, 4079972, 4079973, 4079974 via cif-deposit CGI script.	4079972.cif