Crystallography Open Database

Information card for entry 7005130

Preview

Coordinates	7005130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 F3 N O7 P Pd S
Calculated formula	C22 H27 F3 N O7 P Pd S
SMILES	[Pd]1([P]2(OC(C3OCC([N]1=3)(C)C)(C)C)Oc1ccccc1c1ccccc21)([OH2])C.S(=O)(=O)([O-])C(F)(F)F
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	27.511 ± 0.0005 Å
b	10.411 ± 0.0002 Å
c	20.747 ± 0.0005 Å
α	90°
β	117.16 ± 0.0008°
γ	90°
Cell volume	5287.07 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	0.878
Diffraction radiation wavelength	0.7107 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.	7005130.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005130.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005130.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005130.cif