Crystallography Open Database

Information card for entry 4108710

Preview

Coordinates	4108710.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	Structural Features and Reactivity of (Sparteine)PdCl2: A Model for Selectivity in the Oxidative Kinetic Resolution of Secondary Alcohols
Authors of publication	Raissa M. Trend; Brian M. Stoltz
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	15957 - 15966
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
178833 (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 4/10/87.	4108710.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108710.cif
57078	2012-05-16	cif/ Adding structures of 4108710 via cif-deposit CGI script.	4108710.cif