Crystallography Open Database

Information card for entry 4025996

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Structure parameters

Formula	C34 H8 Br2 F8 N4
Calculated formula	C34 H8 Br2 F8 N4
SMILES	Brc1c(F)c(F)c(c2nc3ccc4c5c3c(n2)ccc5c2ccc3c5c2c4ccc5nc(n3)c2c(F)c(F)c(Br)c(F)c2F)c(F)c1F
Title of publication	Substitutent Effects in the Periphery of 2,9-Bisaryl-tetraazaperopyrene Dyes
Authors of publication	Susanne C. Martens; Till Riehm; Sonja Geib; Hubert Wadepohl; Lutz H. Gade
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	609 - 617
a	3.7285 ± 0.0018 Å
b	30.356 ± 0.015 Å
c	11.801 ± 0.006 Å
α	90°
β	93.334 ± 0.009°
γ	90°
Cell volume	1333.4 ± 1.1 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	0.0994
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.2146
Weighted residual factors for all reflections included in the refinement	0.219
Goodness-of-fit parameter for all reflections included in the refinement	1.227
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.	4025996.cif
178438	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 4/02/59.	4025996.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025996.cif
37405	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025996 via cif-deposit CGI script.	4025996.cif