Crystallography Open Database

Information card for entry 4027308

Preview

Coordinates	4027308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H4 F14 N4
Calculated formula	C18 H4 F14 N4
SMILES	c1cc2c3c4c(ccc3nc(C(C(C(F)(F)F)(F)F)(F)F)n2)nc(C(C(C(F)(F)F)(F)F)(F)F)nc14
Title of publication	1,3,6,8-Tetraazapyrenes: Synthesis, Solid-State Structures, and Properties as Redox-Active Materials
Authors of publication	Sonja Geib; Susanne C. Martens; Ute Zschieschang; Florian Lombeck; Hubert Wadepohl; Hagen Klauk; Lutz H. Gade
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6107 - 6116
a	6.776 ± 0.003 Å
b	5.063 ± 0.002 Å
c	27.434 ± 0.013 Å
α	90°
β	96.026 ± 0.008°
γ	90°
Cell volume	936 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1345
Residual factor for significantly intense reflections	0.1002
Weighted residual factors for significantly intense reflections	0.2536
Weighted residual factors for all reflections included in the refinement	0.2771
Goodness-of-fit parameter for all reflections included in the refinement	1.146
Diffraction radiation probe	x-ray
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
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027308.cif
81384	2013-04-15	cif/ Adding structures of 4027308 via cif-deposit CGI script.	4027308.cif