Crystallography Open Database

Information card for entry 4064953

Preview

Coordinates	4064953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 F N O2 Pd
Calculated formula	C20 H22 F N O2 Pd
SMILES	[Pd]12(OC(=CC(=[O]2)C)C)[n]2c(cccc2c2ccc(F)cc2)C(C)(C)C1
Title of publication	Palladium(II) Agostic Complex: Exchange of Aryl‒Pd and Alkyl‒Pd Bonds
Authors of publication	Thomas, Helen R.; Deeth, Robert J.; Clarkson, Guy J.; Rourke, Jonathan P.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	21
Pages of publication	5641
a	11.20067 ± 0.00018 Å
b	14.2812 ± 0.0002 Å
c	11.41199 ± 0.00018 Å
α	90°
β	92.6305 ± 0.0015°
γ	90°
Cell volume	1823.53 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0303
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
178543 (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 4/06/49.	4064953.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064953.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064953.cif
33114	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064952, 4064953, 4064954 via cif-deposit CGI script.	4064953.cif