Crystallography Open Database

Information card for entry 4080109

Preview

Coordinates	4080109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H42 F3 O4 P3 Pd S
Calculated formula	C31 H42 F3 O4 P3 Pd S
SMILES	c12ccccc1[P](C(C)C)(C(C)C)[Pd]1(c3ccccc3)[P]2(c2c(cccc2)[P]1(C(C)C)C(C)C)O.C(S(=O)(=O)[O-])(F)(F)F
Title of publication	Chelating Assistance of P‒C and P‒H Bond Activation at Palladium and Nickel: Straightforward Access to Diverse Pincer Complexes from a Diphosphine‒Phosphine Oxide
Authors of publication	Derrah, Eric J.; Martin, Carmen; Mallet-Ladeira, Sonia; Miqueu, Karinne; Bouhadir, Ghenwa; Bourissou, Didier
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	4
Pages of publication	1121
a	8.4351 ± 0.0018 Å
b	16.229 ± 0.004 Å
c	24.682 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3378.8 ± 1.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0254
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0572
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
178690 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/01.	4080109.cif
75531	2013-03-10	cif/ Adding structures of 4080106, 4080107, 4080108, 4080109 via cif-deposit CGI script.	4080109.cif