Crystallography Open Database

Information card for entry 4331604

Preview

Coordinates	4331604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H88 N6 Ni S4
Calculated formula	C52 H88 N6 Ni S4
SMILES	[Ni]12(Sc3cc4nc(c(nc4cc3S2)C)C)Sc2c(S1)cc1nc(c(nc1c2)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
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	13.0326 ± 0.0011 Å
b	14.3918 ± 0.0012 Å
c	15.8859 ± 0.0013 Å
α	114.695 ± 0.001°
β	94.432 ± 0.001°
γ	100.251 ± 0.001°
Cell volume	2625.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1049
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.1801
Weighted residual factors for all reflections included in the refinement	0.1942
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	4331604.cif
97738	2014-01-29	cif/ Adding structures of 4331604 via cif-deposit CGI script.	4331604.cif