Crystallography Open Database

Information card for entry 4333169

Preview

Coordinates	4333169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H18 N8 Ni O2 S4
Calculated formula	C32 H18 N8 Ni O2 S4
SMILES	c1ccc[n+]2cc3ccccn3c(=O)c12.N#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N.c1ccc[n+]2cc3ccccn3c(=O)c12
Title of publication	A New Approach to Functionalize an Organic Compound through the Influence of Metal Bis(dithiolene) Complexes Leading to Ion-Pair Compounds Exhibiting Strong Emission at Room Temperature in the Visible Region
Authors of publication	Madhu, Vedichi; Das, Samar K.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	25
Pages of publication	10037 - 10039
a	24.98 ± 0.004 Å
b	6.4802 ± 0.001 Å
c	21.104 ± 0.003 Å
α	90°
β	118.107 ± 0.002°
γ	90°
Cell volume	3013.3 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0671
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
179434 (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 4/33/31.	4333169.cif
98820	2014-01-30	cif/ Adding structures of 4333169 via cif-deposit CGI script.	4333169.cif