Crystallography Open Database

Information card for entry 4025698

Preview

Coordinates	4025698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H63 Cl P2 Pd2
Calculated formula	C29 H63 Cl P2 Pd2
SMILES	[Pd]123([Pd]4([Cl]1)([P](CC(C)(C)C)(C(C)(C)C)C(C)(C)C)[CH]3(=[CH2]2)C4)[P](CC(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Synthesis and X-ray Structure Determination of Highly Active Pd(II), Pd(I), and Pd(0) Complexes of Di(tert-butyl)neopentylphosphine (DTBNpP) in the Arylation of Amines and Ketones
Authors of publication	Lensey L. Hill; Jason L. Crowell; Strudwick L. Tutwiler; Nicholas L. Massie; C. Corey Hines; Scott T. Griffin; Robin D. Rogers; Kevin H. Shaughnessy; Gabriela A. Grasa; Carin C. C. Johansson Seechurn; Hongbo Li; Thomas J. Colacot; Joe Chou; Christopher J. Woltermann
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	6477 - 6488
a	46.091 ± 0.007 Å
b	8.9249 ± 0.0014 Å
c	16.729 ± 0.003 Å
α	90°
β	96.884 ± 0.003°
γ	90°
Cell volume	6832 ± 1.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
178435 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/56.	4025698.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025698.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025698.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4025698.cif
11503	2011-02-15	../uploads/cif-deposit/cod/cif Adding structures of 4025698 via cif-deposit CGI script.	4025698.cif