Crystallography Open Database

Information card for entry 4109318

Preview

Coordinates	4109318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H38 Cl Co N2 O2 Pd
Calculated formula	C46 H38 Cl Co N2 O10.31 Pd
Title of publication	Kinetic and Computational Analysis of the Palladium(II)-Catalyzed Asymmetric Allylic Trichloroacetimidate Rearrangement: Development of a Model for Enantioselectivity
Authors of publication	Mary P. Watson; Larry E. Overman; Robert G. Bergman
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5031 - 5044
a	17.872 ± 0.002 Å
b	17.872 ± 0.002 Å
c	33.61 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	10735 ± 2 Å³
Cell temperature	273.2 K
Number of distinct elements	7
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.1095
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for all reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0544
Goodness-of-fit parameter for all reflections included in the refinement	1.752
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109318.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109318.cif
58084	2012-05-25	cif/ Adding structures of 4109318 via cif-deposit CGI script.	4109318.cif