Crystallography Open Database

Information card for entry 4105088

Preview

Coordinates	4105088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 Cl2 N3 O2 Pd
Calculated formula	C26 H31 Cl2 N3 O2 Pd
SMILES	C1(C)(C)CN2C(N(C(C)C)C=C2)=[Pd]2(c3c4c5c(ccc[n]25)ccc4ccc3)(Cl)(Cl)O1.O=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	13.5786 ± 0.0007 Å
b	12.6706 ± 0.0006 Å
c	15.1481 ± 0.0008 Å
α	90°
β	97.18°
γ	90°
Cell volume	2585.8 ± 0.2 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	0.0307
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	4105088.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105088.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105088.cif
30280	2011-11-11	../uploads/cif-deposit/cod/cif Adding structures of 4105088 via cif-deposit CGI script.	4105088.cif