Crystallography Open Database

Information card for entry 7028449

Preview

Coordinates	7028449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H40 N2 P2 Pd2 S2
Calculated formula	C54 H40 N2 P2 Pd2 S2
SMILES	[Pd]1234[Pd]([P](c5c4cccc5)(c4ccccc4)c4ccccc4)(Sc4[n]3c3ccccc3cc4)([n]3c4c(ccc3S2)cccc4)c2c([P]1(c1ccccc1)c1ccccc1)cccc2
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	14.032 ± 0.003 Å
b	20.2 ± 0.004 Å
c	18.761 ± 0.004 Å
α	90°
β	98.03 ± 0.03°
γ	90°
Cell volume	5265.6 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	7028449.cif
105321	2014-03-12	cif/ Adding structures of 7028447, 7028448, 7028449, 7028450, 7028451, 7028452, 7028453, 7028454 via cif-deposit CGI script.	7028449.cif