Crystallography Open Database

Information card for entry 1564367

Preview

Coordinates	1564367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H44 F12 N5 O P3 Ru
Calculated formula	C44 H44 F12 N5 O P3 Ru
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([N]#CC)([n]3c(c4[n]1cccc4)cccc3)[n]1c(c3[n]2cccc3)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC)CC
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	19.0877 ± 0.0003 Å
b	12.5735 ± 0.0002 Å
c	19.8551 ± 0.0004 Å
α	90°
β	105.015 ± 0.001°
γ	90°
Cell volume	4602.51 ± 0.14 Å³
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	0.0258
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.0898
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.	1564367.cif