Crystallography Open Database

Information card for entry 7219161

7219160 << 7219161 >> 7219162

Preview

Coordinates	7219161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 N2 S2
Calculated formula	C34 H32 N2 S2
SMILES	c1c(C#Cc2sc3c(c2)c(N(CC)CC)c2sc(C#Cc4ccccc4)cc2c3N(CC)CC)cccc1
Title of publication	Synthesis and photophysical properties of amino-substituted benzodithiophene-based fluorophores
Authors of publication	Wen, Shuguang; Liu, Jie; Qiu, Meng; Li, Yonghai; Zhu, Dangqiang; Gu, Chuantao; Han, Liangliang; Yang, Renqiang
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	5
Journal issue	8
Pages of publication	5875
a	7.615 ± 0.006 Å
b	9.543 ± 0.007 Å
c	10.259 ± 0.008 Å
α	83.045 ± 0.012°
β	77.14 ± 0.011°
γ	81.412 ± 0.012°
Cell volume	715.7 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0606
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
180522 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/91.	7219161.cif
129016	2014-12-23	cif/ Adding structures of 7219161 via cif-deposit CGI script.	7219161.cif