Crystallography Open Database

Information card for entry 4083495

Preview

Coordinates	4083495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H70 Cl2 O2 Ru2
Calculated formula	C40 H70 Cl2 O2 Ru2
SMILES	[Ru]12345([Cl][Ru]6789([Cl]1)[c]1([cH]9[c]8([c]7([c]61C(C)(C)C)CC(C)(C)C)C(C)(C)C)OCC)[c]1([cH]5[c]4([c]3([c]21C(C)(C)C)CC(C)(C)C)C(C)(C)C)OCC
Title of publication	Importance of the π-Ligand: Remarkable Effect of the Cyclopentadienyl Ring on the Cytotoxicity of Ruthenium PTA Compounds
Authors of publication	Dutta, Barnali; Scolaro, Claudine; Scopelliti, Rosario; Dyson, Paul J.; Severin, Kay
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	7
Pages of publication	1355
a	9.6933 ± 0.0019 Å
b	12.9082 ± 0.0019 Å
c	17.281 ± 0.003 Å
α	101.758 ± 0.017°
β	99.882 ± 0.018°
γ	92.274 ± 0.013°
Cell volume	2079.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1244
Residual factor for significantly intense reflections	0.0904
Weighted residual factors for significantly intense reflections	0.2159
Weighted residual factors for all reflections included in the refinement	0.2361
Goodness-of-fit parameter for all reflections included in the refinement	1.231
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
178723 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/34.	4083495.cif
115506	2014-06-03	cif/ Adding structures of 4083495, 4083496 via cif-deposit CGI script.	4083495.cif