Crystallography Open Database

Information card for entry 1517694

Preview

Coordinates	1517694.cif

Structure parameters

Chemical name	Ethyl 5-(2-(bis(ethylthio)methylidene)hydrazino)-3,5-dimethyl- 2-pyrazoline-1-carbodithioate
Formula	C13 H24 N4 S4
Calculated formula	C13 H24 N4 S4
SMILES	CCSC(=N\NC1(C)CC(=NN1C(=S)SCC)C)/SCC
Title of publication	Ring to open-chain transformation induced by selective metal coordination in a new dithiocarbazate ligand
Authors of publication	Roberto Centore; Reza Takjoo; Amedeo Capobianco; Andrea Peluso
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	29 - 33
a	9.818 ± 0.003 Å
b	9.927 ± 0.0013 Å
c	10.167 ± 0.0017 Å
α	95.328 ± 0.014°
β	107.362 ± 0.016°
γ	91.174 ± 0.015°
Cell volume	940.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1517694.cif
123750	2014-09-12	cif/ Adding structures of 1517694 via cif-deposit CGI script.	1517694.cif