Crystallography Open Database

Information card for entry 7028448

Preview

Coordinates	7028448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H42 Cl2 N2 O3 P2 Pd2 S2
Calculated formula	C49 H42 Cl2 N2 O3 P2 Pd2 S2
SMILES	O.[Pd]1234[P](c5c([Pd]3(Sc3[n]2c(ccc3)C)([P](c2c4cccc2)(c2ccccc2)c2ccccc2)[n]2c(S1)cccc2C)cccc5)(c1ccccc1)c1ccccc1.ClCCl.O.O
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	18.205 ± 0.0005 Å
b	12.988 ± 0.0004 Å
c	22.18 ± 0.0005 Å
α	90°
β	104.987 ± 0.0015°
γ	90°
Cell volume	5066 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	7028448.cif
105321	2014-03-12	cif/ Adding structures of 7028447, 7028448, 7028449, 7028450, 7028451, 7028452, 7028453, 7028454 via cif-deposit CGI script.	7028448.cif