Crystallography Open Database

Information card for entry 7028451

Preview

Coordinates	7028451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40 Cl2 N4 P2 Pd2 S2
Calculated formula	C45 H40 Cl2 N4 P2 Pd2 S2
SMILES	[Pd]1234[P](c5c([Pd]2([n]2c(S1)n(C)cc2)([P](c1c4cccc1)(c1ccccc1)c1ccccc1)Sc1[n]3ccn1C)cccc5)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	Further orthometalated dinuclear palladium(iii) compounds with bridging N,S-donor ligands.
Authors of publication	Ibáñez, Susana; Vrečko, Doris Nena; Estevan, Francisco; Hirva, Pipsa; Sanaú, Mercedes; Ubeda, Maangeles
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	7
Pages of publication	2961 - 2970
a	11.015 ± 0.0004 Å
b	11.799 ± 0.0005 Å
c	18.904 ± 0.0007 Å
α	84.093 ± 0.0017°
β	74.77 ± 0.0018°
γ	64.974 ± 0.0019°
Cell volume	2147.93 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0841
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1559
Weighted residual factors for all reflections included in the refinement	0.1699
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179990 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/84.	7028451.cif
105321	2014-03-12	cif/ Adding structures of 7028447, 7028448, 7028449, 7028450, 7028451, 7028452, 7028453, 7028454 via cif-deposit CGI script.	7028451.cif