Crystallography Open Database

Information card for entry 7207194

7207193 << 7207194 >> 7207195

Preview

Coordinates	7207194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 N3 O4 S2
Calculated formula	C22 H27 N3 O4 S2
Title of publication	Synthesis and characterization of thienyl-substituted pyridinium salts for second-order nonlinear optics
Authors of publication	Li, Liang; Cui, Huijuan; Yang, Zhou; Tao, Xutang; Lin, Xinsong; Ye, Ning; Yang, Huai
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	3
Pages of publication	1031
a	7.965 ± 0.003 Å
b	16.675 ± 0.005 Å
c	17.439 ± 0.006 Å
α	90°
β	100.69 ± 0.005°
γ	90°
Cell volume	2276 ± 1.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
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	0.0657
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.162
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180402 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/71.	7207194.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207194.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7207194.cif
32501	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 7207192, 7207193, 7207194 via cif-deposit CGI script.	7207194.cif