Crystallography Open Database

Information card for entry 7005128

Preview

Coordinates	7005128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 Cl N O3 P Pd
Calculated formula	C19 H21 Cl N O3 P Pd
SMILES	[Pd]1(Cl)([P]2(OCC3OCC([N]1=3)(C)C)Oc1ccccc1c1ccccc21)C
Title of publication	Phosphinito- and phosphonito-oxazoline Pd(II) complexes as CO/ethylene insertion intermediates: synthesis and structural characterization.
Authors of publication	Agostinho, Magno; Braunstein, Pierre; Welter, Richard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	7
Pages of publication	759 - 770
a	10.799 ± 0.0001 Å
b	16.216 ± 0.0002 Å
c	21.679 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3796.35 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	0.767
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
179755 (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 7/00/51.	7005128.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005128.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005128.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005128.cif