Crystallography Open Database

Information card for entry 1564366

Preview

Coordinates	1564366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H40 F12 N5 O3 P3 Ru
Calculated formula	C43 H40 F12 N5 O3 P3 Ru
SMILES	[Ru]12([P](c3ccc(OC)cc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)([n]3c(c4[n]1cccc4)cccc3)([N]#CC)[n]1c(c3[n]2cccc3)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Trifluoromethyl substitution enhances photoinduced activity against breast cancer cells but reduces ligand exchange in Ru(ii) complex
Authors of publication	Lanquist, Austin P.; Gupta, Sayak; Al-Afyouni, Kathlyn F.; Al-Afyouni, Malik; Kodanko, Jeremy J.; Turro, Claudia
Journal of publication	Chemical Science
Year of publication	2021
a	10.3218 ± 0.0006 Å
b	20.5556 ± 0.0014 Å
c	21.4 ± 0.0014 Å
α	90°
β	91.67 ± 0.002°
γ	90°
Cell volume	4538.5 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1771
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	1.701
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
268103 (current)	2021-08-18	cif/ Adding structures of 1564363, 1564364, 1564365, 1564366, 1564367 via cif-deposit CGI script.	1564366.cif