Crystallography Open Database

Information card for entry 4001889

Preview

Coordinates	4001889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 N2 O6
Calculated formula	C32 H44 N2 O6
SMILES	CCCC[N+](=c1cc(O)c(c(c1)O)=C1C([O-])=C(C1=O)c1c(O)cc(cc1O)N(CCCC)CCCC)CCCC
Title of publication	A Series of Squaraine Dyes: Effects of Side Chain and the Number of Hydroxyl Groups on Material Properties and Photovoltaic Performance
Authors of publication	Chen, Guo; Sasabe, Hisahiro; Sasaki, Yusuke; Katagiri, Hiroshi; Wang, Xiao-Feng; Sano, Takeshi; Hong, Ziruo; Yang, Yang; Kido, Junji
Journal of publication	Chemistry of Materials
Year of publication	2014
Journal volume	26
Journal issue	3
Pages of publication	1356
a	5.226 ± 0.001 Å
b	10.949 ± 0.002 Å
c	13.701 ± 0.002 Å
α	77.27 ± 0.03°
β	79.54 ± 0.01°
γ	76.57 ± 0.02°
Cell volume	736.7 ± 0.2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0795
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1485
Weighted residual factors for all reflections included in the refinement	0.1826
Goodness-of-fit parameter for all reflections included in the refinement	0.959
Diffraction radiation wavelength	0.71075 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.	4001889.cif
104206	2014-03-10	cif/ Adding structures of 4001889 via cif-deposit CGI script.	4001889.cif