Crystallography Open Database

Information card for entry 4107000

Preview

Coordinates	4107000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 Cl2 O6 P2 Pd
Calculated formula	C30 H24 Cl2 O6 P2 Pd
SMILES	Cl[Pd]1([P](c2ccco2)(c2c(c3c([P]1(c1ccco1)c1occc1)cccc3OC)c(ccc2)OC)c1occc1)Cl
Title of publication	Diastereocontrol in Asymmetric Allyl-Allyl Cross-Coupling: Stereocontrolled Reaction of Prochiral Allylboronates with Prochiral Allyl Chlorides
Authors of publication	Laura A. Brozek; Michael J. Ardolino; James P. Morken
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	16778 - 16781
a	11.0719 ± 0.0003 Å
b	11.0719 ± 0.0003 Å
c	23.9032 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2930.22 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0149
Residual factor for significantly intense reflections	0.0145
Weighted residual factors for significantly intense reflections	0.0376
Weighted residual factors for all reflections included in the refinement	0.0378
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
178816 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/70.	4107000.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107000.cif
54530	2012-04-27	cif/ Adding structures of 4107000 via cif-deposit CGI script.	4107000.cif