Crystallography Open Database

Information card for entry 4331616

Preview

Coordinates	4331616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H76 Cl4 N6 Ni S4
Calculated formula	C48 H4 Cl4 N6 Ni S4
SMILES	C([N+](CCCC)(CCCC)CCCC)CCC.[Ni]12(Sc3c(cc4c(c3)nc(c(n4)Cl)Cl)S1)Sc1c(cc3c(c1)nc(c(n3)Cl)Cl)S2.C([N+](CCCC)(CCCC)CCCC)CCC
Title of publication	Influence of the Substituents on the Electronic and Electrochemical Properties of a New Square-Planar Nickel-Bis(quinoxaline-6,7-dithiolate) System: Synthesis, Spectroscopy, Electrochemistry, Crystallography, and Theoretical Investigation
Authors of publication	Ramababu Bolligarla; Samala Nagaprasad Reddy; Gummadi Durgaprasad; Vudagandla Sreenivasulu; Samar K. Das
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	66 - 76
a	13.8484 ± 0.0015 Å
b	8.5484 ± 0.0009 Å
c	22.521 ± 0.003 Å
α	90°
β	101.239 ± 0.002°
γ	90°
Cell volume	2614.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.183
Residual factor for significantly intense reflections	0.169
Weighted residual factors for significantly intense reflections	0.364
Weighted residual factors for all reflections included in the refinement	0.3733
Goodness-of-fit parameter for all reflections included in the refinement	1.249
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
179419 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/16.	4331616.cif
97744	2014-01-29	cif/ Adding structures of 4331616 via cif-deposit CGI script.	4331616.cif