Crystallography Open Database

Information card for entry 7233930

Preview

Coordinates	7233930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44.5 F3 N6.5 O6 Pt S
Calculated formula	C42 H40 F3 N6.5 O6 Pt S
SMILES	[Pt]12([n]3c(n(c4c3cccc4)CCCC)c3[n]2c(c2[n]1c1ccccc1n2CCCC)ccc3)C#Cc1cc(OC)c(OC)c(OC)c1.N#CC.N#CC.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Electron-transporting phenazinothiadiazoles with engineered microstructure
Authors of publication	Benjamin D. Lindner; Fabian Paulus; Anthony L. Appleton; Manuel Schaffroth; Jens U. Engelhart; Korwin M. Schelkle; Olena Tverskoy; Frank Rominger; Manuel Hamburger; Uwe H. F. Bunz
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	9609 - 9612
a	22.367 ± 0.005 Å
b	27.369 ± 0.006 Å
c	14.946 ± 0.003 Å
α	90°
β	114.32 ± 0.03°
γ	90°
Cell volume	8337 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1301
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	0.767
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
218420 (current)	2019-09-18	cif/ Adding structures of 7233930 via cif-deposit CGI script.	7233930.cif