Crystallography Open Database

Information card for entry 4069694

Preview

Coordinates	4069694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 Cl2 N3 Pd
Calculated formula	C10 H13 Cl2 N3 Pd
SMILES	C1(N(C=CN1C)C)=[Pd]([n]1ccccc1)(Cl)Cl
Title of publication	Domino Approach to Benzofurans by the Sequential Sonogashira/Hydroalkoxylation Couplings Catalyzed by New N-Heterocyclic-Carbene-Palladium Complexes
Authors of publication	Zanardi, Alessandro; Mata, José A.; Peris, Eduardo
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	15
Pages of publication	4335
a	9.047 ± 0.0005 Å
b	9.047 ± 0.0005 Å
c	29.203 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	2070 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	178
Hermann-Mauguin space group symbol	P 61 2 2
Hall space group symbol	P 61 2 (0 0 5)
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
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
178585 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/96.	4069694.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069694.cif
40394	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069693, 4069694 via cif-deposit CGI script.	4069694.cif