Crystallography Open Database

Information card for entry 4026621

Preview

Coordinates	4026621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H63 Br P2 Pd2
Calculated formula	C29 H63 Br P2 Pd2
SMILES	[Pd]123([Pd]4([Br]1)([P](CC(C)(C)C)(C(C)(C)C)C(C)(C)C)[CH2]=[CH]34C2)[P](CC(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Air-Stable Pd(R-allyl)LCl (L= Q-Phos, P(t-Bu)3, etc.) Systems for C-C/N Couplings: Insight into the Structure-Activity Relationship and Catalyst Activation Pathway
Authors of publication	Carin C. C. Johansson Seechurn; Sébastien L. Parisel; Thomas J. Colacot
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7918 - 7932
a	46.1658 ± 0.0007 Å
b	9.0679 ± 0.0001 Å
c	16.6947 ± 0.0003 Å
α	90°
β	97.287 ± 0.001°
γ	90°
Cell volume	6932.4 ± 0.18 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.138
Residual factor for significantly intense reflections	0.1222
Weighted residual factors for significantly intense reflections	0.323
Weighted residual factors for all reflections included in the refinement	0.3304
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
178445 (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 4/02/66.	4026621.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026621.cif
39739	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026621 via cif-deposit CGI script.	4026621.cif