Crystallography Open Database

Information card for entry 7001077

Preview

Coordinates	7001077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 Cl2 N6 O2 Pd2
Calculated formula	C24 H28 Cl2 N6 O2 Pd2
SMILES	c1cccc2C(=O)N3C4CCC(C)(C)[N]=4[Pd]45([n]6ccccc6C(=O)N4C4CCC(C)(C)[N]=4[Pd]35([n]12)Cl)Cl
Title of publication	Single-pot template transformations of cyanopyridines on a PdII centre: syntheses of ketoimine and 2,4-dipyridyl-1,3,5-triazapentadiene palladium(II) complexes and their catalytic activity for microwave-assisted Suzuki‒Miyaura and Heck reactions
Authors of publication	Kopylovich, Maximilian N.; Lasri, Jamal; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	16
Pages of publication	3074 - 3084
a	12.032 ± 0.004 Å
b	13.255 ± 0.004 Å
c	16.918 ± 0.006 Å
α	90°
β	94.612 ± 0.012°
γ	90°
Cell volume	2689.4 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.033
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7001077.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001077.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001077.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7001077.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001077.cif