Crystallography Open Database

Information card for entry 4063461

Preview

Coordinates	4063461.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BzRu(Cl)PhNacNac
Formula	C23 H23 Cl N2 Ru
Calculated formula	C23 H23 Cl N2 Ru
SMILES	[Ru]123456(N(C(=CC(=[N]1c1ccccc1)C)C)c1ccccc1)(Cl)[cH]1[cH]4[cH]5[cH]2[cH]6[cH]31
Title of publication	Rational Design of Highly Cytotoxic η6-Arene β-Diketiminato−Ruthenium Complexes
Authors of publication	Phillips, Andrew D.; Zava, Olivier; Scopelitti, Rosario; Nazarov, Alexey A.; Dyson, Paul J.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	2
Pages of publication	417
a	12.0093 ± 0.0005 Å
b	17.815 ± 0.003 Å
c	18.282 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3911.4 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0425
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.0575
Goodness-of-fit parameter for all reflections included in the refinement	1.176
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
178529 (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 4/06/34.	4063461.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063461.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063461.cif
19495	2011-05-11	../uploads/cif-deposit/cod/cif Adding structures of 4063457, 4063458, 4063459, 4063460, 4063461 via cif-deposit CGI script.	4063461.cif