Crystallography Open Database

Information card for entry 4337159

Preview

Coordinates	4337159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 N4 Pd S4
Calculated formula	C13 H16 N4 Pd S4
SMILES	[Pd]12(SC(=C(S1)C#N)C#N)SC1N(CC)CCCN(C=1S2)CC
Title of publication	Role of the Acceptor in Tuning the Properties of Metal [M(II) = Ni, Pd, Pt] Dithiolato/Dithione (Donor/Acceptor) Second-Order Nonlinear Chromophores: Combined Experimental and Theoretical Studies.
Authors of publication	Espa, Davide; Pilia, Luca; Makedonas, Christodoulos; Marchiò, Luciano; Mercuri, M. Laura; Serpe, Angela; Barsella, Alberto; Fort, Alain; Mitsopoulou, Christiana A.; Deplano, Paola
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	2
Pages of publication	1170 - 1183
a	8.957 ± 0.003 Å
b	9.332 ± 0.003 Å
c	24.143 ± 0.007 Å
α	89.521 ± 0.004°
β	87.52 ± 0.004°
γ	66.342 ± 0.004°
Cell volume	1846.6 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1451
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
179474 (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 4/33/71.	4337159.cif
169888	2015-10-30	cif/4 Fixing Z values and formulae	4337159.cif
106191	2014-03-15	cif/ Adding structures of 4337159, 4337160 via cif-deposit CGI script.	4337159.cif