Crystallography Open Database

Information card for entry 4102397

Preview

Coordinates	4102397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H42 N O P Pd
Calculated formula	C31 H42 N O P Pd
SMILES	c12ccccc1C[P](C(C)(C)C)(C(C)(C)C)[Pd]2(N(c1ccccc1)c1ccccc1)[O]1CCCC1
Title of publication	Intermolecular Insertion of Ethylene and Octene into a Palladium-Amide Bond. Spectroscopic Evidence for an Ethylene Amido Intermediate
Authors of publication	Patrick S. Hanley; Dean Marković; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	6302 - 6303
a	16.0764 ± 0.0008 Å
b	20.7006 ± 0.001 Å
c	8.5956 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2860.5 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4102397.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102397.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102397.cif
25262	2011-09-09	../uploads/cif-deposit/cod/cif Adding structures of 4102397 via cif-deposit CGI script.	4102397.cif