Crystallography Open Database

Information card for entry 7233928

Preview

Coordinates	7233928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Cu N2 O2
Calculated formula	C18 H12 Cu N2 O2
SMILES	[Cu]12([n]3cccc4cccc(O1)c34)[n]1cccc3cccc(O2)c13
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	10.6258 ± 0.0012 Å
b	8.5953 ± 0.001 Å
c	15.2192 ± 0.0017 Å
α	90°
β	102.317 ± 0.002°
γ	90°
Cell volume	1358 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0551
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7233928.cif
218418	2019-09-18	cif/ Adding structures of 7233928 via cif-deposit CGI script.	7233928.cif