Crystallography Open Database

Information card for entry 4028045

Preview

Coordinates	4028045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 N6 S2
Calculated formula	C20 H24 N6 S2
SMILES	c1(nc(CCCC)c(n2cncc2)s1)c1nc(CCCC)c(n2cncc2)s1
Title of publication	Coplanar Bithiazole-Centered Heterocyclic Aromatic Fluorescent Compounds Having Different Donor/Acceptor Terminal Groups
Authors of publication	Tao Tao; Yu-Xin Peng; Wei Huang; Xiao-Zeng You
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2472 - 2481
a	13.393 ± 0.002 Å
b	8.369 ± 0.0014 Å
c	10.1189 ± 0.0016 Å
α	90°
β	107.022 ± 0.002°
γ	90°
Cell volume	1084.5 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 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	0.0486
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
178459 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028045.cif
94096	2014-01-21	cif/ Adding structures of 4028045 via cif-deposit CGI script.	4028045.cif