Crystallography Open Database

Information card for entry 7007697

Preview

Coordinates	7007697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H32 Cl2 N O3 P3 Pd
Calculated formula	C37 H32 Cl2 N O3 P3 Pd
SMILES	[Pd]1(Cl)(Cl)[N](=P(C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
Title of publication	Synthesis and reactivity studies of palladium(II) complexes containing the N-phosphorylated iminophosphorane-phosphine ligands Ph2PCH2P{=NP(=O)(OR)2}Ph2 (R=Et, Ph): application to the catalytic synthesis of 2,3-dimethylfuran.
Authors of publication	Cadierno, Victorio; Díez, Josefina; García-Alvarez, Joaquín; Gimeno, José; Nebra, Noel; Rubio-García, Javier
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	47
Pages of publication	5593 - 5604
a	10.6582 ± 0.0002 Å
b	15.0716 ± 0.0004 Å
c	21.1627 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3399.49 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179780 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/76.	7007697.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007697.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007697.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.	7007697.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007697.cif