Crystallography Open Database

Information card for entry 7220498

7220497 << 7220498 >> 7220499

Preview

Coordinates	7220498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 N4 Ni S2
Calculated formula	C26 H22 N4 Ni S2
SMILES	[Ni]12([n]3ccccc3C(=Nc3c(cccc3)C)S2)[n]2ccccc2C(=Nc2c(cccc2)C)S1
Title of publication	Synthesis and Structure of Nickel(II) thiocarboxamide Complexes: Effect of ligand substitutions on DNA/Protein binding, Antioxidant and Cytotoxicity
Authors of publication	Rengan, Ramesh; Ramasamy, Raj kumar; Mohamed Kasim, Mohamed Subarkhan
Journal of publication	RSC Adv.
Year of publication	2015
a	6.5753 ± 0.0004 Å
b	9.3025 ± 0.0006 Å
c	19.5943 ± 0.0012 Å
α	90°
β	96.416 ± 0.003°
γ	90°
Cell volume	1191.01 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.043
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220498.cif
136947	2015-05-19	cif/ Adding structures of 7220498 via cif-deposit CGI script.	7220498.cif