Crystallography Open Database

Information card for entry 7225030

Preview

Coordinates	7225030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N6 O2 S2 Zn
Calculated formula	C22 H20 N6 O2 S2 Zn
SMILES	c1ccc([N]2[Zn]3([N](c4cccc5nsnc45)=C(C=C(C)O3)C)OC(=CC=2C)C)c2c1nsn2
Title of publication	Novel luminescent β-ketoimine derivative of 2,1,3-benzothiadiazole: synthesis, complexation with Zn(II) and photophysical properties in comparison with related compounds
Authors of publication	Sukhikh, Taisiya Sergeevna; Bashirov, Denis Aleksandrovich; Ogienko, Darya; Kuratieva, Natalia; Sherin, Peter Sergeevich; Rakhmanova, Marianna I.; Chulanova, Elena Aleksandrovna; Gritsan, Nina Pavlovna; Konchenko, Sergey Nikolaevich; Zibarev, Andrey Viktorovich
Journal of publication	RSC Adv.
Year of publication	2016
a	7.3121 ± 0.0007 Å
b	22.517 ± 0.002 Å
c	13.9416 ± 0.0012 Å
α	90°
β	93.916 ± 0.003°
γ	90°
Cell volume	2290.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation probe	x-ray
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
182380 (current)	2016-04-28	cif/ Adding structures of 7225028, 7225029, 7225030 via cif-deposit CGI script.	7225030.cif