Crystallography Open Database

Information card for entry 1512805

Preview

Coordinates	1512805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 N4 Ni O S
Calculated formula	C25 H20 N4 Ni O S
SMILES	[Ni]12([N](N=C(S1)Nc1ccccc1)=Cc1c(O2)cccc1)[n]1ccccc1c1ccccc1
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	21.1581 ± 0.0004 Å
b	6.06815 ± 0.00013 Å
c	16.8447 ± 0.0003 Å
α	90°
β	90.8295 ± 0.0017°
γ	90°
Cell volume	2162.47 ± 0.07 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	1512805.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512805.cif
90890	2013-11-20	cif/ Adding structures of 1512805 via cif-deposit CGI script.	1512805.cif