Crystallography Open Database

Information card for entry 7217822

Preview

Coordinates	7217822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 N2 O3 S
Calculated formula	C26 H26 N2 O3 S
SMILES	S(=O)(=O)([O-])c1cc2c(cc1)cccc2.[n+]1(ccc(cc1)/C=C/c1ccc(cc1)N(C)C)C
Title of publication	Effect of additives on the large size growth of 4-N, N-dimethylamino-4-N-methyl stilbazolium naphthalene-2-sulfonate (DSNS) single crystal:An efficient stilbazolium derivative NLO crystal with potential Terahertz Wave properties
Authors of publication	Senthil, K.; SIVAPERUMAN, KALAINATHAN; Kumar, A. Ruban
Journal of publication	CrystEngComm
Year of publication	2014
a	7.864 ± 0.004 Å
b	8.054 ± 0.004 Å
c	9.893 ± 0.005 Å
α	70.04 ± 0.05°
β	73.31 ± 0.05°
γ	83.69 ± 0.05°
Cell volume	564.1 ± 0.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.215
Residual factor for significantly intense reflections	0.1299
Weighted residual factors for significantly intense reflections	0.2828
Weighted residual factors for all reflections included in the refinement	0.3389
Goodness-of-fit parameter for all reflections included in the refinement	0.622
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180509 (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 7/21/78.	7217822.cif
122585	2014-08-29	cif/ Adding structures of 7217822 via cif-deposit CGI script.	7217822.cif