Crystallography Open Database

Information card for entry 4331606

Preview

Coordinates	4331606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H48 N4 Ni P2 S4
Calculated formula	C64 H48 N4 Ni P2 S4
SMILES	c12c(cc3c(c1)nccn3)S[Ni]1(S2)Sc2c(cc3c(c2)nccn3)S1.c1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.c1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1
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	26.993 ± 0.002 Å
b	13.2302 ± 0.0009 Å
c	16.4171 ± 0.0011 Å
α	90°
β	117.476 ± 0.002°
γ	90°
Cell volume	5201.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0921
Residual factor for significantly intense reflections	0.0804
Weighted residual factors for significantly intense reflections	0.197
Weighted residual factors for all reflections included in the refinement	0.2052
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	4331606.cif
97740	2014-01-29	cif/ Adding structures of 4331606 via cif-deposit CGI script.	4331606.cif