Crystallography Open Database

Information card for entry 4108708

Preview

Coordinates	4108708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H35 Cl F6 N3 Pd Sb
Calculated formula	C25 H35 Cl F6 N3 Pd Sb
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	9.75 ± 0.0005 Å
b	21.3471 ± 0.001 Å
c	13.1934 ± 0.0006 Å
α	90°
β	91.426 ± 0.001°
γ	90°
Cell volume	2745.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	2.14
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4108708.cif
178833	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.	4108708.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108708.cif
57076	2012-05-16	cif/ Adding structures of 4108708 via cif-deposit CGI script.	4108708.cif