Crystallography Open Database

Information card for entry 4027313

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Structure parameters

Formula	C38 H16 Br4 F10 N4
Calculated formula	C38 H16 Br4 F10 N4
SMILES	c12c(Br)c(c3c4c1c(c(Br)c(c4nc(n3)c1c(F)c(F)c(F)c(F)c1F)Br)nc(n2)c1c(F)c(F)c(F)c(c1F)F)Br.c1(ccccc1)C.c1(ccccc1)C
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	10.572 ± 0.002 Å
b	12.965 ± 0.004 Å
c	12.987 ± 0.003 Å
α	90°
β	107.308 ± 0.006°
γ	90°
Cell volume	1699.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0816
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027313.cif
178452	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.	4027313.cif
81389	2013-04-15	cif/ Adding structures of 4027313 via cif-deposit CGI script.	4027313.cif