Crystallography Open Database

Information card for entry 1564364

Preview

Coordinates	1564364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H31 F21 N5 O0.25 P3 Ru
Calculated formula	C43 H31 F21 N5 P3 Ru
SMILES	[Ru]12([P](c3ccc(cc3)C(F)(F)F)(c3ccc(cc3)C(F)(F)F)c3ccc(cc3)C(F)(F)F)([N]#CC)([n]3c(c4[n]2cccc4)cccc3)[n]2c(c3[n]1cccc3)cccc2.[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	11.6837 ± 0.0005 Å
b	24.9343 ± 0.0011 Å
c	17.5584 ± 0.0008 Å
α	90°
β	90.019 ± 0.002°
γ	90°
Cell volume	5115.2 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.2769
Weighted residual factors for all reflections included in the refinement	0.2867
Goodness-of-fit parameter for all reflections included in the refinement	2.584
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.	1564364.cif