Crystallography Open Database

Information card for entry 7039695

Preview

Coordinates	7039695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 Cl O2 Ru S2
Calculated formula	C20 H23 Cl O2 Ru S2
SMILES	[Ru]123456(Cl)([S]=C(SC)C=C(O1)c1cc(O)ccc1)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C)C(C)C
Title of publication	Unusual mode of protein binding by a cytotoxic π-arene ruthenium(ii) piano-stool compound containing an O,S-chelating ligand.
Authors of publication	Hildebrandt, Jana; Görls, Helmar; Häfner, Norman; Ferraro, Giarita; Dürst, Matthias; Runnebaum, Ingo B.; Weigand, Wolfgang; Merlino, Antonello
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	31
Pages of publication	12283 - 12287
a	22.107 ± 0.0004 Å
b	11.4122 ± 0.0002 Å
c	7.9006 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1993.24 ± 0.06 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0151
Residual factor for significantly intense reflections	0.0149
Weighted residual factors for significantly intense reflections	0.0362
Weighted residual factors for all reflections included in the refinement	0.0364
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
185458 (current)	2016-08-07	cif/ Updating files of 7039695 Original log message: Adding full bibliography for 7039695.cif.	7039695.cif
184001	2016-06-28	cif/ Adding structures of 7039695 via cif-deposit CGI script.	7039695.cif