Crystallography Open Database

Information card for entry 1529885

Preview

Coordinates	1529885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 N6
Calculated formula	C32 H22 N6
SMILES	c1(c2ccccc2)n[n+](c2c(cc3c(c2)N(c2ccccc2)N=C(c2ccccc2)[N-]3)n1)c1ccccc1
Title of publication	Tetraphenylhexaazaanthracenes: 16π Weakly Antiaromatic Species with Singlet Ground States.
Authors of publication	Constantinides, Christos P.; Zissimou, Georgia A.; Berezin, Andrey A.; Ioannou, Theodosia A.; Manoli, Maria; Tsokkou, Demetra; Theodorou, Eleni; Hayes, Sophia C.; Koutentis, Panayiotis A.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	16
Pages of publication	4026 - 4029
a	13.4407 ± 0.0011 Å
b	21.762 ± 0.002 Å
c	8.4346 ± 0.0008 Å
α	90°
β	99.174 ± 0.009°
γ	90°
Cell volume	2435.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.1282
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1594
Weighted residual factors for all reflections included in the refinement	0.2166
Goodness-of-fit parameter for all reflections included in the refinement	0.919
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529885.cif
154536	2015-09-05	cif/ Adding structures of 1529885 via cif-deposit CGI script.	1529885.cif