Crystallography Open Database

Information card for entry 1529363

Preview

Coordinates	1529363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 Cl2 N6
Calculated formula	C34 H26 Cl2 N6
SMILES	c1(c2ccccc2)nc2c(cc3c(c2)N(c2ccccc2)N=C(c2ccccc2)[N-]3)n[n+]1c1ccccc1.C(CCl)Cl
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	8.8511 ± 0.0005 Å
b	9.8863 ± 0.0004 Å
c	16.5742 ± 0.0006 Å
α	107.267 ± 0.003°
β	92.876 ± 0.004°
γ	90.368 ± 0.004°
Cell volume	1382.87 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
154774 (current)	2015-09-06	cif/ Updating files of 1529362, 1529363 Original log message: Adding full bibliography for 1529362--1529363.cif.	1529363.cif
152949	2015-08-06	cif/ Adding structures of 1529363 via cif-deposit CGI script.	1529363.cif