Crystallography Open Database

Information card for entry 7245657

Preview

Coordinates	7245657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 N2 O4 S
Calculated formula	C23 H24 N2 O4 S
SMILES	S(=O)(=O)([O-])c1ccccc1C=O.[n+]1(ccc(cc1)/C=C/c1ccc(N(C)C)cc1)C
Title of publication	Analysis of the growth and physicochemical properties of the newly developed stilbazolium derivative 4-N,N-dimethylamino-4-N-methyl stilbazolium 2-formyl benzene sulfonate (DSFS) single crystal: an effective material for nonlinear optical applications
Authors of publication	Anand, Sekar; Rani, Muthurakku Usha; Kalainathan, Sivaperuman; Babu, Ravi Shanker
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	45
Pages of publication	29022 - 29033
a	8.3812 ± 0.0007 Å
b	9.8732 ± 0.0008 Å
c	13.0649 ± 0.0011 Å
α	82.404 ± 0.003°
β	88.395 ± 0.003°
γ	86.109 ± 0.003°
Cell volume	1068.96 ± 0.15 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
278541 (current)	2022-10-12	cif/ Adding structures of 7245657 via cif-deposit CGI script.	7245657.cif