Crystallography Open Database

Information card for entry 4331608

Preview

Coordinates	4331608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97 H85 N7 Ni O3 P2 S4
Calculated formula	C95.06 H71 N5.94 Ni O3 P2 S4
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	19.654 ± 0.0012 Å
b	19.3493 ± 0.0012 Å
c	41.897 ± 0.003 Å
α	90°
β	102.767 ± 0.001°
γ	90°
Cell volume	15539.1 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.112
Residual factor for significantly intense reflections	0.0875
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.1924
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	Yes
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.	4331608.cif
97742	2014-01-29	cif/ Adding structures of 4331608 via cif-deposit CGI script.	4331608.cif