Crystallography Open Database

Information card for entry 4064954

Preview

Coordinates	4064954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H31 Cl4 F N P Pd
Calculated formula	C34 H31 Cl4 F N P Pd
SMILES	[Pd]1(Cl)([n]2c(cccc2c2ccc(F)cc2)C(C)(C)C1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
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	19.2574 ± 0.0004 Å
b	9.8896 ± 0.0001 Å
c	18.5847 ± 0.0004 Å
α	90°
β	116.374 ± 0.002°
γ	90°
Cell volume	3171.01 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0343
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	4064954.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064954.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064954.cif
33114	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064952, 4064953, 4064954 via cif-deposit CGI script.	4064954.cif