Crystallography Open Database

Information card for entry 7233927

Preview

Coordinates	7233927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C111 H85 B2 Cl2 Cr F48 N5
Calculated formula	C111 H85 B2 Cl2 Cr F48 N5
SMILES	[Cr]12([n]3ccccc3C=[N]1c1c(cccc1C(C)C)C(C)C)([n]1ccccc1C=[N]2c1c(cccc1C(C)C)C(C)C)=NC12CC3CC(C1)CC(C2)C3.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C(Cl)Cl
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	18.3275 ± 0.0011 Å
b	18.7403 ± 0.0011 Å
c	63.453 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	21794 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
218417 (current)	2019-09-18	cif/ Adding structures of 7233927 via cif-deposit CGI script.	7233927.cif