Crystallography Open Database

Information card for entry 7218401

Preview

Coordinates	7218401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 N O7 S
Calculated formula	C25 H27 N O7 S
SMILES	c1cccc(/C=C/c2cc(c(cc2)OC)O)[n+]1C.c1(cc2ccccc2cc1)S(=O)(=O)[O-].O.O
Title of publication	Investigation on synthesis, crystal structure and third-order NLO properties of a new stilbazolium derivative crystal: A promising material for nonlinear optical devices
Authors of publication	Senthil, K.; Kalainathan, S.; Kumar, A. Ruban; Aravindan, P.G
Journal of publication	RSC Adv.
Year of publication	2014
a	16.9655 ± 0.0008 Å
b	8.32 ± 0.0004 Å
c	17.1232 ± 0.0008 Å
α	90°
β	106.275 ± 0.002°
γ	90°
Cell volume	2320.14 ± 0.19 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0389
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180515 (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 7/21/84.	7218401.cif
125136	2014-10-09	cif/ Adding structures of 7218401 via cif-deposit CGI script.	7218401.cif