Crystallography Open Database

Information card for entry 4000820

Preview

Coordinates	4000820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 N2 O6
Calculated formula	C32 H44 N2 O6
SMILES	CC(C[N+](=c1cc(O)c(c(c1)O)=C1C([O-])=C(C1=O)c1c(O)cc(cc1O)N(CC(C)C)CC(C)C)CC(C)C)C
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	6.2034 ± 0.0016 Å
b	16.478 ± 0.004 Å
c	14.518 ± 0.004 Å
α	90°
β	92.406 ± 0.004°
γ	90°
Cell volume	1482.7 ± 0.7 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
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.	4000820.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000820.cif
34977	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000820, 4000821, 4000822 via cif-deposit CGI script.	4000820.cif