Crystallography Open Database

Information card for entry 7056743

Preview

Coordinates	7056743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 N6 Ni S2
Calculated formula	C4 H6 N6 Ni S2
SMILES	C1C=[N]2[Ni]3([N]=1N=C(N)S3)SC(=N2)N
Title of publication	Square planar Ni(II) complexes of acetone N4-phenyl-thiosemicarbazone and in situ generated benzoyl thiosemicarbazide ligand: Synthesis, spectral and structural characterizations, thermal behaviour and electrochemical studies
Authors of publication	Bharty, M. K.; Paswan, Santosh; Bharati, P.; Sonkar, Piyush Kumar; Ganesan, Vellaichamy; Butcher, Raymond J.
Journal of publication	New Journal of Chemistry
Year of publication	2017
Journal volume	41
Journal issue	24
Pages of publication	15466 - 15474
a	8.109 ± 0.004 Å
b	14.882 ± 0.006 Å
c	7.304 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	881.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056743.cif
203106	2017-11-13	cif/ Adding structures of 7056743, 7056744 via cif-deposit CGI script.	7056743.cif