Crystallography Open Database

Information card for entry 4507086

Preview

Coordinates	4507086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 Cl N2 O3 S
Calculated formula	C22 H23 Cl N2 O3 S
Title of publication	Engineering of Acentric Stilbazolium Salts with Large Second-Order Optical Nonlinearity and Enhanced Environmental Stability
Authors of publication	Sun, Zhihua; Liu, Xitao; Wang, Xinqiang; Li, Lina; Shi, Xiaojun; Li, Shigeng; Ji, Chengmin; Luo, Junhua; Hong, Maochun
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	6181
a	10.363 ± 0.005 Å
b	11.163 ± 0.005 Å
c	17.892 ± 0.006 Å
α	90°
β	92.15 ± 0.03°
γ	90°
Cell volume	2068.3 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1884
Residual factor for significantly intense reflections	0.1588
Weighted residual factors for significantly intense reflections	0.3871
Weighted residual factors for all reflections included in the refinement	0.398
Goodness-of-fit parameter for all reflections included in the refinement	1.777
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
179606 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/70.	4507086.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507086.cif
71962	2013-01-21	cif/ Adding structures of 4507085, 4507086, 4507087, 4507088 via cif-deposit CGI script.	4507086.cif