Crystallography Open Database

Information card for entry 4001890

Preview

Coordinates	4001890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 N2 O4
Calculated formula	C32 H44 N2 O4
SMILES	CCCC[N+](=c1ccc(c(c1)O)=C1C([O-])=C(C1=O)c1ccc(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	9.148 ± 0.006 Å
b	19.763 ± 0.011 Å
c	9.189 ± 0.008 Å
α	90°
β	119.657 ± 0.006°
γ	90°
Cell volume	1443.7 ± 1.8 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
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	0.0665
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4001890.cif
104207	2014-03-10	cif/ Adding structures of 4001890 via cif-deposit CGI script.	4001890.cif