Crystallography Open Database

Information card for entry 1512466

Preview

Coordinates	1512466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N4 Ni O S
Calculated formula	C14 H14 N4 Ni O S
SMILES	[Ni]12(Oc3c(C(=[N]2N=C(S1)N)C)cccc3)[n]1ccccc1
Title of publication	Nickel complexes of some thiosemicarbazones: Synthesis, structure, catalytic properties and cytotoxicity studies
Authors of publication	Sayanti Dattaa; Dipravath Kumar Setha; Sudeshna Gangopadhyayb; Parimal Karmakarb; Samaresh Bhattacharya
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	392
Pages of publication	118 - 130
a	8.0988 ± 0.0003 Å
b	7.197 ± 0.0002 Å
c	25.3321 ± 0.0008 Å
α	90°
β	93.636 ± 0.002°
γ	90°
Cell volume	1473.56 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0792
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1512466.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512466.cif
89395	2013-10-24	cif/ Adding structures of 1512466 via cif-deposit CGI script.	1512466.cif