Crystallography Open Database

Information card for entry 4347852

Preview

Coordinates	4347852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 F N O2 Pt S2
Calculated formula	C29 H26 F N O2 Pt S2
SMILES	[Pt]12(c3cc(sc3c3[n]1cc(c1ccc(F)cc1)c1c3CCC1)c1sc(CC)cc1)OC(=CC(=[O]2)C)C
Title of publication	Modulation of Intersystem Crossing Rate by Minor Ligand Modifications in Cyclometalated Platinum(II) Complexes.
Authors of publication	Shafikov, Marsel Z.; Kozhevnikov, Dmitry N.; Bodensteiner, Michael; Brandl, Fabian; Czerwieniec, Rafał
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	15
Pages of publication	7457 - 7466
a	20.6742 ± 0.0005 Å
b	17.3852 ± 0.0004 Å
c	7.07539 ± 0.00016 Å
α	90°
β	90°
γ	90°
Cell volume	2543.07 ± 0.1 Å³
Cell temperature	123 ± 0.14 K
Ambient diffraction temperature	123 ± 0.14 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.1694
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
232540 (current)	2019-11-23	cif/ Adding structures of 4347851, 4347852 via cif-deposit CGI script.	4347852.cif