Crystallography Open Database

Information card for entry 7060617

Preview

Coordinates	7060617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 Cl N12 Ni O4 S2
Calculated formula	C32 H22 Cl N12 Ni O4 S2
SMILES	[Ni]1234([n]5ccncc5C(=[N]1N=C1SC=C(N21)c1ccc(cc1)C#N)C)[n]1ccncc1C(=[N]3N=C1SC=C(N41)c1ccc(cc1)C#N)C.Cl(=O)(=O)(=O)[O-]
Title of publication	Anticancer activity, DNA binding and docking study of M(ii)-complexes (M = Zn, Cu and Ni) derived from a new pyrazine‒thiazole ligand: synthesis, structure and DFT
Authors of publication	Bera, Pradip; Aher, Abhishek; Brandao, Paula; Manna, Sunil Kumar; Bhattacharyya, Indranil; Mondal, Gopinath; Jana, Abhimanyu; Santra, Ananyakumari; Bera, Pulakesh
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	27
Pages of publication	11999 - 12015
a	9.7741 ± 0.0011 Å
b	12.1509 ± 0.0013 Å
c	14.074 ± 0.0016 Å
α	94.392 ± 0.004°
β	90.811 ± 0.004°
γ	94.002 ± 0.004°
Cell volume	1662.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
268859 (current)	2021-09-06	cif/ Updating files of 7060615, 7060616, 7060617 Original log message: Adding full bibliography for 7060615--7060617.cif.	7060617.cif
264678	2021-04-29	cif/ Adding structures of 7060615, 7060616, 7060617 via cif-deposit CGI script.	7060617.cif