Crystallography Open Database

Information card for entry 4134555

Preview

Coordinates	4134555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 F12 N8 P2 Ru
Calculated formula	C36 H27 F12 N7 P2 Ru
SMILES	c1ccc2c3c4c(cc2)ccc[n]4[Ru]24([n]13)([n]1ccccc1c1cccc[n]21)[n]1cccc2c1c1c(cc2)ccc[n]41.C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Rationally Designed Long-Wavelength Absorbing Ru(II) Polypyridyl Complexes as Photosensitizers for Photodynamic Therapy.
Authors of publication	Karges, Johannes; Heinemann, Franz; Jakubaszek, Marta; Maschietto, Federica; Subecz, Chloé; Dotou, Mazzarine; Vinck, Robin; Blacque, Olivier; Tharaud, Mickaël; Goud, Bruno; Viñuelas Zahı Nos, Emilio; Spingler, Bernhard; Ciofini, Ilaria; Gasser, Gilles
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	12.4678 ± 0.0003 Å
b	27.4167 ± 0.0004 Å
c	13.2004 ± 0.0003 Å
α	90°
β	118.159 ± 0.003°
γ	90°
Cell volume	3978.18 ± 0.18 Å³
Cell temperature	183 ± 1 K
Ambient diffraction temperature	183 ± 1 K
Number of distinct elements	6
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	0.0782
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1785
Weighted residual factors for all reflections included in the refinement	0.1799
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
249745 (current)	2020-03-27	cif/ Adding structures of 4134555 via cif-deposit CGI script.	4134555.cif