Crystallography Open Database

Information card for entry 4075689

Preview

Coordinates	4075689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H39 Cl2 I O P2 Pd
Calculated formula	C44 H39 Cl2 I O P2 Pd
SMILES	[Pd](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1CO)[P](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	Investigations of Benzyl and Aryl Palladium Complexes with Pendant Hydroxy Substituents and Their Transformation into Benzolactones on Carbonylation
Authors of publication	Lindsell, W. Edward; Palmer, Daniel D.; Preston, Peter N.; Rosair, Georgina M.; Jones, Ray V. H.; Whitton, Alan J.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	6
Pages of publication	1119
a	11.878 ± 0.005 Å
b	14.902 ± 0.004 Å
c	22.507 ± 0.007 Å
α	90°
β	95.42 ± 0.04°
γ	90°
Cell volume	3966 ± 2 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	7
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	0.1329
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.1731
Weighted residual factors for all reflections included in the refinement	0.2064
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
178645 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/56.	4075689.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075689.cif
50621	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075685, 4075686, 4075687, 4075688, 4075689, 4075690, 4075691, 4075692 via cif-deposit CGI script.	4075689.cif