Crystallography Open Database

Information card for entry 4088125

Preview

Coordinates	4088125.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Chlorido(5,7-dibromo-8-quinolinolato-?N1,?O8)(?6-p-cymene)ruthenium(II)
Formula	C19 H18 Br2 Cl N O Ru
Calculated formula	C19 H18 Br2 Cl N O Ru
SMILES	c1ccc2c(cc(c3c2[n]1[Ru]12456([c]7([cH]6[cH]5[c]4([cH]2[cH]17)C(C)C)C)(O3)Cl)Br)Br
Title of publication	Impact of the Halogen Substitution Pattern on the Biological Activity of Organoruthenium 8-Hydroxyquinoline Anticancer Agents
Authors of publication	Kubanik, Mario; Holtkamp, Hannah; Söhnel, Tilo; Jamieson, Stephen M. F.; Hartinger, Christian G.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	23
Pages of publication	5658
a	20.0217 ± 0.0008 Å
b	7.7798 ± 0.0002 Å
c	24.5606 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3825.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.147
Residual factor for significantly intense reflections	0.0978
Weighted residual factors for significantly intense reflections	0.214
Weighted residual factors for all reflections included in the refinement	0.2366
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
237298 (current)	2019-11-24	cif/ Adding structures of 4088123, 4088124, 4088125, 4088126 via cif-deposit CGI script.	4088125.cif