Crystallography Open Database

Information card for entry 4068318

Preview

Coordinates	4068318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H40 Cl10 N P3 Pd S2
Calculated formula	C49 H39 Cl7 N P3 Pd S2
Title of publication	The Effect of a Fourth Binding Site on the Stabilization of Cationic SPS Pincer Palladium Complexes: Experimental, DFT, and Mass Spectrometric Studies
Authors of publication	Blug, Matthias; Doux, Marjolaine; Le Goff, Xavier; Maître, Philippe; Ribot, François; Le Floch, Pascal; Mézailles, Nicolas
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	7
Pages of publication	2020
a	9.311 ± 0.001 Å
b	40.894 ± 0.003 Å
c	14.666 ± 0.001 Å
α	90°
β	103.87 ± 0.001°
γ	90°
Cell volume	5421.5 ± 0.8 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
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	0.06
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1387
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178573 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/83.	4068318.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068318.cif
39646	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068318, 4068319, 4068320 via cif-deposit CGI script.	4068318.cif