Crystallography Open Database

Information card for entry 1512802

Preview

Coordinates	1512802.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 N6 Ni S2
Calculated formula	C28 H24 N6 Ni S2
SMILES	[Ni]12(SC(=N[N]1=Cc1ccccc1)Nc1ccccc1)SC(=N[N]2=Cc1ccccc1)Nc1ccccc1
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	9.4471 ± 0.0005 Å
b	10.7504 ± 0.0006 Å
c	12.636 ± 0.0006 Å
α	84.357 ± 0.002°
β	75.071 ± 0.002°
γ	84.48 ± 0.002°
Cell volume	1230.63 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	1512802.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512802.cif
90887	2013-11-20	cif/ Adding structures of 1512802 via cif-deposit CGI script.	1512802.cif