Crystallography Open Database

Information card for entry 7010660

Preview

Coordinates	7010660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H42 Fe N O P Pd
Calculated formula	C43 H42 Fe N O P Pd
SMILES	[Pd]12([P]([c]34[c]5([Fe]6789%10%113([cH]5[cH]6[cH]47)[cH]3[cH]8[cH]9[cH]%10[cH]%113)C([N]1(C)C)C)(c1ccccc1)c1ccccc1)[CH](=[CH]2C(=O)/C=C/c1ccccc1)c1ccccc1
Title of publication	NMR study on the coordination of dibenzylideneacetone to chiral palladium(0) units. Fluxional behaviour including an intramolecular double bond exchange
Authors of publication	Félix A. Jalón; Blanca R. Manzano; Felipe Gómez-de la Torre; Ana M. López-Agenjo; Ana M. Rodríguez; Walter Weissensteiner; Thomas Sturm; José Mahía; Miguel Maestro
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2001
Journal issue	16
Pages of publication	2417 - 2424
a	21.218 ± 0.0004 Å
b	10.6229 ± 0.0002 Å
c	16.4624 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3710.57 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179810 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/06.	7010660.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010660.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010660.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7010660.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.	7010660.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010660.cif