Crystallography Open Database

Information card for entry 1517713

Preview

Coordinates	1517713.cif
External links	PubChem

Structure parameters

Formula	C24 H30 N4 Ni O2 S2
Calculated formula	C24 H30 N4 Ni O2 S2
SMILES	[Ni]12([S]=C(N=C(O1)c1ccccc1)N(CC)CC)[S]=C(N=C(O2)c1ccccc1)N(CC)CC
Title of publication	Synthesis, structural characterization and cytotoxicity of nickel(II) complexes containing 3,3-dialkyl/aryl-1-benzoylthiourea ligands
Authors of publication	N. Selvakumaran; A. Pratheepkumar; S.W. Ng; Edward R.T. Tiekink; R. Karvembu
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	82 - 87
a	10.2529 ± 0.001 Å
b	18.4214 ± 0.0008 Å
c	13.089 ± 0.003 Å
α	90°
β	105.047 ± 0.016°
γ	90°
Cell volume	2387.4 ± 0.6 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1517713.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517713.cif
123769	2014-09-12	cif/ Adding structures of 1517713 via cif-deposit CGI script.	1517713.cif