Crystallography Open Database

Information card for entry 7219351

7219350 << 7219351 >> 7219352

Preview

Coordinates	7219351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18.75 H17 Cu N6 O3.75 S
Calculated formula	C18.75 H17 Cu N6 O3.75 S
SMILES	c1cccc2c3cccc[n]3[Cu]34([n]12)[N](=Cc1c(ccc(c1)N(=O)=O)O3)N=C(N)S4.CO
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	16.3302 ± 0.0004 Å
b	20.2955 ± 0.0005 Å
c	25.5819 ± 0.0007 Å
α	90°
β	107.383 ± 0.001°
γ	90°
Cell volume	8091.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1005
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1733
Weighted residual factors for all reflections included in the refinement	0.2377
Goodness-of-fit parameter for all reflections included in the refinement	0.888
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
182989 (current)	2016-05-17	Fixing some Z values and formulae	7219351.cif
180524	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.	7219351.cif
130047	2015-01-22	cif/ Adding structures of 7219351, 7219352, 7219353, 7219354, 7219355, 7219356, 7219357 via cif-deposit CGI script.	7219351.cif