Crystallography Open Database

Information card for entry 4084281

Preview

Coordinates	4084281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H40 F6 Na O10 P S
Calculated formula	C33 H40 F6 Na O10 P S
SMILES	c1(cc(C)ccc1S(=O)(=O)[O-])P(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[Na]23456[OH2]
Title of publication	Differentiation between Chelate Ring Inversion and Aryl Rotation in a CF3-Substituted Phosphine-Sulfonate Palladium Methyl Complex
Authors of publication	Feng, Ge; Conley, Matthew P.; Jordan, Richard F.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	17
Pages of publication	4486
a	10.11 ± 0.002 Å
b	10.205 ± 0.002 Å
c	18.067 ± 0.004 Å
α	84.68 ± 0.03°
β	89.2 ± 0.03°
γ	74.64 ± 0.03°
Cell volume	1789.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1407
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	0.738
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
178731 (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 4/08/42.	4084281.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4084281.cif
122418	2014-08-22	cif/ Adding structures of 4084281, 4084282, 4084283, 4084284 via cif-deposit CGI script.	4084281.cif