Crystallography Open Database

Information card for entry 4000821

Preview

Coordinates	4000821.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DPSQ
Formula	C40 H28 N2 O6
Calculated formula	C40 H28 N2 O6
SMILES	[O-]C1=C(C(C1=c1c(O)cc(cc1O)=[N+](c1ccccc1)c1ccccc1)=O)c1c(O)cc(cc1O)N(c1ccccc1)c1ccccc1
Title of publication	N,N-Diarylanilinosquaraines and Their Application to Organic Photovoltaics
Authors of publication	Wang, Siyi; Hall, Lincoln; Diev, Vyacheslav V.; Haiges, Ralf; Wei, Guodan; Xiao, Xin; Djurovich, Peter I.; Forrest, Stephen R.; Thompson, Mark E.
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	21
Pages of publication	4789
a	11.1895 ± 0.0009 Å
b	11.7874 ± 0.0011 Å
c	11.9792 ± 0.0009 Å
α	96.371 ± 0.008°
β	91.176 ± 0.007°
γ	92.485 ± 0.007°
Cell volume	1568.3 ± 0.2 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	0.1154
Residual factor for significantly intense reflections	0.0819
Weighted residual factors for significantly intense reflections	0.224
Weighted residual factors for all reflections included in the refinement	0.2434
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000821.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000821.cif
34977	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000820, 4000821, 4000822 via cif-deposit CGI script.	4000821.cif