Crystallography Open Database

Information card for entry 4103580

Preview

Coordinates	4103580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 N2 O4 Pd
Calculated formula	C16 H26 N2 O4 Pd
SMILES	C1=[N](C(C)(C)C)[Pd]2([C](#[C]2C(=O)OC)C(=O)OC)[N](=C1)C(C)(C)C
Title of publication	Mechanism of Pd(NHC)-Catalyzed Transfer Hydrogenation of Alkynes
Authors of publication	Peter Hauwert; Romilda Boerleider; Stefan Warsink; Jan J. Weigand; Cornelis J. Elsevier
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	16900 - 16910
a	15.6441 ± 0.0009 Å
b	12.0357 ± 0.0007 Å
c	19.9182 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3750.4 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0544
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
178781 (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 4/10/35.	4103580.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103580.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103580.cif
26570	2011-09-22	../uploads/cif-deposit/cod/cif Adding structures of 4103580 via cif-deposit CGI script.	4103580.cif