Crystallography Open Database

Information card for entry 1512801

Preview

Coordinates	1512801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N6 Ni S2
Calculated formula	C18 H20 N6 Ni S2
SMILES	[Ni]12(SC(=N[N]1=Cc1ccccc1)NC)SC(=N[N]2=Cc1ccccc1)NC
Title of publication	Metal derivatives of N1-substituted thiosemicarbazones: Synthesis, structures and spectroscopy of nickel(II) and cobalt(III) complexes
Authors of publication	Tarlok S. Lobana; Poonam Kumari; Geeta Hundal; Ray J. Butcher; A. Castineiras; Takashiro Akitsu
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	605 - 615
a	19.749 ± 0.005 Å
b	7.474 ± 0.004 Å
c	14.628 ± 0.005 Å
α	90°
β	109.48 ± 0.005°
γ	90°
Cell volume	2035.6 ± 1.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71069 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.	1512801.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512801.cif
90886	2013-11-20	cif/ Adding structures of 1512801 via cif-deposit CGI script.	1512801.cif