Crystallography Open Database

Information card for entry 7225028

Preview

Coordinates	7225028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N3 O S
Calculated formula	C11 H11 N3 O S
SMILES	s1nc2c(N\C(=C/C(=O)C)C)cccc2n1
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	7.1114 ± 0.0002 Å
b	14.9091 ± 0.0004 Å
c	20.5365 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2177.37 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	7225028.cif