Crystallography Open Database

Information card for entry 4105087

Preview

Coordinates	4105087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 Cl N3 O Pd
Calculated formula	C23 H26 Cl N3 O Pd
SMILES	[Pd]1(c2cccc3c2c2c(cc3)ccc[n]12)(Cl)=C1N(C=CN1CC(O)(C)C)C(C)C
Title of publication	Chelating N-Heterocyclic Carbene Alkoxide as a Supporting Ligand for PdII/IV C-H Bond Functionalization Catalysis
Authors of publication	Polly L. Arnold; Melanie S. Sanford; Stephen M. Pearson
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	13912 - 13913
a	10.604 ± 0.006 Å
b	12.799 ± 0.007 Å
c	15.992 ± 0.009 Å
α	90°
β	99.688 ± 0.001°
γ	90°
Cell volume	2139 ± 2 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178796 (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 4/10/50.	4105087.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105087.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105087.cif
30279	2011-11-11	../uploads/cif-deposit/cod/cif Adding structures of 4105087 via cif-deposit CGI script.	4105087.cif