Crystallography Open Database

Information card for entry 7207192

7207191 << 7207192 >> 7207193

Preview

Coordinates	7207192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 I N2 S
Calculated formula	C14 H17 I N2 S
SMILES	[I-].s1c(N(C)C)ccc1/C=C/c1cc[n+](cc1)C
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	10.1143 ± 0.0005 Å
b	20.9362 ± 0.0013 Å
c	14.6323 ± 0.0007 Å
α	90°
β	104.153 ± 0.001°
γ	90°
Cell volume	3004.4 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0452
Weighted residual factors for all reflections included in the refinement	0.0467
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
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.	7207192.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207192.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7207192.cif
32501	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 7207192, 7207193, 7207194 via cif-deposit CGI script.	7207192.cif