Crystallography Open Database

Information card for entry 4112418

Preview

Coordinates	4112418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H26 Cl2 N2 Pd
Calculated formula	C15 H26 Cl2 N2 Pd
SMILES	[Pd]1(Cl)(Cl)[N]23CCCC[C@@H]2[C@@H]2C[N]41CCCC[C@@H]4[C@H](C3)C2
Title of publication	An Experimentally Derived Model for Stereoselectivity in the Aerobic Oxidative Kinetic Resolution of Secondary Alcohols by (Sparteine)PdCl2
Authors of publication	Raissa M. Trend; Brian M. Stoltz
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	4482 - 4483
a	9.2815 ± 0.0003 Å
b	11.4873 ± 0.0004 Å
c	15.1073 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1610.73 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0452
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.0542
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
178895 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/24.	4112418.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112418.cif
64807	2012-08-24	cif/ Adding structures of 4112418 via cif-deposit CGI script.	4112418.cif