Crystallography Open Database

Information card for entry 4326699

Preview

Coordinates	4326699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Cl2 N3 O Pd
Calculated formula	C18 H15 Cl2 N3 O Pd
SMILES	c12cccc[n]2[Pd]([N](C1=O)=c1ccn(cc1)Cc1ccccc1)(Cl)Cl
Title of publication	Extending the Range of Neutral N-Donor Ligands Available for Metal Catalysts: N-[1-Alkylpyridin-4(1H)-ylidene]amides in Palladium-Catalyzed Cross-Coupling Reactions
Authors of publication	Peter D. W. Boyd; L. James Wright; M. Naveed Zafar
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	10522 - 10524
a	9.4576 ± 0.0001 Å
b	9.775 ± 0.0001 Å
c	9.8902 ± 0.0001 Å
α	94.115 ± 0.001°
β	95.218 ± 0.001°
γ	98.956 ± 0.001°
Cell volume	896.002 ± 0.016 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0225
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0465
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179369 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/66.	4326699.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326699.cif
49473	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326699 via cif-deposit CGI script.	4326699.cif