Crystallography Open Database

Information card for entry 1517714

Preview

Coordinates	1517714.cif

Structure parameters

Formula	C32 H46 N4 Ni O2 S2
Calculated formula	C32 H46 N4 Ni O2 S2
SMILES	[Ni]12([S]=C(N=C(O2)c2ccccc2)N(CCCC)CCCC)[S]=C(N=C(O1)c1ccccc1)N(CCCC)CCCC
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	9.7758 ± 0.0004 Å
b	10.8929 ± 0.0005 Å
c	15.5932 ± 0.0006 Å
α	78.955 ± 0.003°
β	89.999 ± 0.003°
γ	83.498 ± 0.003°
Cell volume	1618.83 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
176729 (current)	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.	1517714.cif
123770	2014-09-12	cif/ Adding structures of 1517714 via cif-deposit CGI script.	1517714.cif