Crystallography Open Database

Information card for entry 4065447

Preview

Coordinates	4065447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H41 F3 N2 O5 P2 Pd2 S
Calculated formula	C29 H41 F3 N2 O5 P2 Pd2 S
SMILES	C(F)(F)(F)S(=O)(=O)[O-].c12c3cccc1C=[N]1CC[N]4=Cc5c6c(ccc5)O[P](C(C)C)(C(C)C)[Pd]46[H][Pd]21[P](C(C)C)(C(C)C)O3
Title of publication	Binuclear Palladium Complexes Supported by Bridged Pincer Ligands
Authors of publication	Herbert, David E.; Ozerov, Oleg V.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	24
Pages of publication	6641
a	16.569 ± 0.006 Å
b	13.748 ± 0.005 Å
c	16.022 ± 0.006 Å
α	90°
β	90.617 ± 0.004°
γ	90°
Cell volume	3649 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1009
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.16
Weighted residual factors for all reflections included in the refinement	0.1776
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
178547 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/54.	4065447.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4065447.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4065447.cif
33284	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4065443, 4065444, 4065445, 4065446, 4065447, 4065448, 4065449, 4065450 via cif-deposit CGI script.	4065447.cif