Crystallography Open Database

Information card for entry 4105618

Preview

Coordinates	4105618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H66 Cl8 N12 O4 Pd2
Calculated formula	C46 H66 Cl8 N12 O4 Pd2
SMILES	[Pd]1234([Pd](OC(=O)c5ccccc5)(N5CCCN6CCC[N]1=C56)(N1CCCN5CCC[N]2=C15)(N1CCCN2CCC[N]3=C12)N1CCCN2CCC[N]4=C12)OC(=O)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	A Dinuclear Palladium Catalyst for α-Hydroxylation of Carbonyls with O2
Authors of publication	Gary Jing Chuang; Weike Wang; Eunsung Lee; Tobias Ritter
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1760 - 1762
a	20.62 ± 0.0017 Å
b	20.3363 ± 0.0016 Å
c	25.951 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	10882.1 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0496
Weighted residual factors for all reflections included in the refinement	0.0543
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
178802 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/56.	4105618.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105618.cif
52378	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105618 via cif-deposit CGI script.	4105618.cif