Crystallography Open Database

Information card for entry 1543195

Preview

Coordinates	1543195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H30 Cl2 N6 O2 Ru S
Calculated formula	C31 H30 Cl2 N6 O2 Ru S
SMILES	[Ru]123(Cl)([S](C)(C)=O)[n]4ccc5ccccc5c4Nc4cccc(c5cccc([n]25)Nc2c5ccccc5cc[n]32)[n]14.[Cl-].CO
Title of publication	Green light-induced apoptosis in cancer cells by a tetrapyridyl ruthenium prodrug offering two trans coordination sites
Authors of publication	van Rixel, V. H. S.; Siewert, B.; Hopkins, S. L.; Askes, S. H. C.; Busemann, A.; Siegler, M. A.; Bonnet, Sylvestre
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	8
Pages of publication	4922
a	9.5443 ± 0.0003 Å
b	12.2675 ± 0.0003 Å
c	13.2983 ± 0.0004 Å
α	68.395 ± 0.003°
β	89.878 ± 0.002°
γ	84.475 ± 0.002°
Cell volume	1439.98 ± 0.08 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185162 (current)	2016-08-07	cif/ Updating files of 1543195 Original log message: Adding full bibliography for 1543195.cif.	1543195.cif
182326	2016-04-28	cif/ Adding structures of 1543195 via cif-deposit CGI script.	1543195.cif