Crystallography Open Database

Information card for entry 7219355

7219354 << 7219355 >> 7219356

Preview

Coordinates	7219355.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Compound 6
Formula	C22 H18 Cu N6 O3 S
Calculated formula	C22 H18 Cu N6 O3 S
SMILES	[Cu]123(SC(=N[N]2=Cc2cc(N(=O)=O)ccc2O1)NCC)[n]1c2c4[n]3cccc4ccc2ccc1
Title of publication	Synthesis and structures of 5-Nitro-salicylaldehyde thiosemicarbazonates of Copper(II) : molecular spectroscopy, ESI-mass, antimicrobial activity and cytotoxicity
Authors of publication	Lobana, Tarlok Singh; Indoria, Shikha Indoria; Kaur, Harpreet; Arora, Daljit; Jassal, Amanpreet K.; Jasinski, Jerry P.
Journal of publication	RSC Adv.
Year of publication	2015
a	7.9073 ± 0.0004 Å
b	11.5507 ± 0.0006 Å
c	14.2629 ± 0.0008 Å
α	104.034 ± 0.005°
β	104.217 ± 0.005°
γ	100.871 ± 0.005°
Cell volume	1181.69 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180524 (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 7/21/93.	7219355.cif
130047	2015-01-22	cif/ Adding structures of 7219351, 7219352, 7219353, 7219354, 7219355, 7219356, 7219357 via cif-deposit CGI script.	7219355.cif