Crystallography Open Database

Information card for entry 1517705

Preview

Coordinates	1517705.cif

Structure parameters

Formula	C16 H20 Cl2 N8 O2 Zn
Calculated formula	C16 H20 Cl2 N8 O2 Zn
SMILES	[Zn](Cl)(Cl)([n]1cc(ccc1)C(=N\NC(=O)N)\C)[n]1cc(ccc1)/C(=N/NC(=O)N)C
Title of publication	Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide
Authors of publication	Bozidar Cobeljic; Andrej Pevec; Iztok Turel; Marcel Swart; Dragana Mitic; Marina Milenkovic; Ivanka Markovic; Maja Jovanovic; Dusan Sladic; Marko Jeremic; Katarina Andelkovic
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	5 - 12
a	7.4381 ± 0.0001 Å
b	11.6257 ± 0.0002 Å
c	23.9731 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2073.03 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1517705.cif
123761	2014-09-12	cif/ Adding structures of 1517705 via cif-deposit CGI script.	1517705.cif