Crystallography Open Database

Information card for entry 4324665

Preview

Coordinates	4324665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N2 Pd S7
Calculated formula	C21 H18 N2 Pd S7
SMILES	[Pd]12([S]=C3C(=[S]1)N(CCN3Cc1ccccc1)Cc1ccccc1)SC1SC(=S)SC=1S2
Title of publication	Redox-Switchable Chromophores Based on Metal (Ni, Pd, Pt) Mixed-Ligand Dithiolene Complexes Showing Molecular Second-Order Nonlinear-Optical Activity
Authors of publication	Davide Espa; Luca Pilia; Luciano Marchiò; Maria Laura Mercuri; Angela Serpe; Alberto Barsella; Alain Fort; Simon J. Dalgleish; Neil Robertson; Paola Deplano
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	2058 - 2060
a	7.828 ± 0.003 Å
b	12.132 ± 0.004 Å
c	13.872 ± 0.005 Å
α	95.191 ± 0.006°
β	106.113 ± 0.005°
γ	104.301 ± 0.006°
Cell volume	1208.4 ± 0.8 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	0.0714
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1079
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
179349 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/46.	4324665.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324665.cif
42873	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4324665 via cif-deposit CGI script.	4324665.cif