Crystallography Open Database

Information card for entry 4063561

Preview

Coordinates	4063561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 B F3 N P Pd
Calculated formula	C27 H28 B F3 N P Pd
SMILES	[B](c1c(cccc1)[P](c1ccccc1)(c1ccccc1)[Pd](C)[n]1c(cc(cc1C)C)C)(F)(F)F
Title of publication	Synthesis, Structures, and Ethylene Dimerization Reactivity of Palladium Alkyl Complexes That Contain a Chelating Phosphine‒Trifluoroborate Ligand
Authors of publication	Kim, Youngmin; Jordan, Richard F.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	16
Pages of publication	4250
a	10.125 ± 0.004 Å
b	10.831 ± 0.004 Å
c	11.555 ± 0.005 Å
α	94.117 ± 0.006°
β	100.285 ± 0.006°
γ	90.082 ± 0.007°
Cell volume	1243.5 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
178530 (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 4/06/35.	4063561.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063561.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063561.cif
24994	2011-09-08	../uploads/cif-deposit/cod/cif Adding structures of 4063559, 4063560, 4063561, 4063562 via cif-deposit CGI script.	4063561.cif