Crystallography Open Database

Information card for entry 4108095

Preview

Coordinates	4108095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 Cl2 N O1.5 P Pd
Calculated formula	C25 H27 Cl2 N O1.5 P Pd
Title of publication	A Dramatic Switch of Enantioselectivity in Asymmetric Heck Reaction by Benzylic Substituents of Ligands
Authors of publication	Wen-Qiong Wu; Qian Peng; Da-Xuan Dong; Xue-Long Hou; Yun-Dong Wu
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	9717 - 9725
a	10.0957 ± 0.0006 Å
b	14.0633 ± 0.0008 Å
c	19.3858 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2752.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
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.	4108095.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108095.cif
56431	2012-05-11	cif/ Adding structures of 4108095 via cif-deposit CGI script.	4108095.cif