Crystallography Open Database

Information card for entry 4119208

4119207 << 4119208 >> 4119209

Preview

Coordinates	4119208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H40 N O6 P Pd S
Calculated formula	C34 H40 N O6 P Pd S
SMILES	C[Pd]1([n]2c(cccc2C)C)OS(=O)(=O)c2c(cccc2)[P]1(c1ccccc1OC1CCCCC1)c1c(cccc1OC)OC
Title of publication	Concepts for Stereoselective Acrylate Insertion
Authors of publication	Boris Neuwald; Lucia Caporaso; Luigi Cavallo; Stefan Mecking
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	1026 - 1036
a	14.9093 ± 0.0006 Å
b	15.1538 ± 0.0007 Å
c	18.8836 ± 0.0008 Å
α	83.646 ± 0.003°
β	72.284 ± 0.003°
γ	80.759 ± 0.003°
Cell volume	4002.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
178963 (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 4/11/92.	4119208.cif
103279	2014-02-27	cif/ Adding structures of 4119208 via cif-deposit CGI script.	4119208.cif