Crystallography Open Database

Information card for entry 7219353

7219352 << 7219353 >> 7219354

Preview

Coordinates	7219353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 Cu N6 O3 S
Calculated formula	C21 H16 Cu N6 O3 S
SMILES	[Cu]123(SC(=N[N]2=Cc2cc(N(=O)=O)ccc2O1)NC)[n]1cccc2ccc4ccc[n]3c4c12
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	5.9763 ± 0.0005 Å
b	11.6828 ± 0.001 Å
c	14.3427 ± 0.0008 Å
α	85.97 ± 0.006°
β	83.926 ± 0.006°
γ	82.198 ± 0.007°
Cell volume	984.98 ± 0.13 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	0.0527
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
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.	7219353.cif
130047	2015-01-22	cif/ Adding structures of 7219351, 7219352, 7219353, 7219354, 7219355, 7219356, 7219357 via cif-deposit CGI script.	7219353.cif