Crystallography Open Database

Information card for entry 4125756

Preview

Coordinates	4125756.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Pd-complex
Chemical name	Pd-complex
Formula	C26 H19 F3 N4 O3 Pd S
Calculated formula	C26 H19 F3 N4 O3 Pd S
SMILES	[Pd]12(N(S(=O)(=O)C(F)(F)F)c3ccccc3c3c1cccc3)[n]1ccccc1C(=O)c1[n]2cccc1.N#CC
Title of publication	Reductive C(sp(2))-N Elimination from Isolated Pd(IV) Amido Aryl Complexes Prepared Using H2O2 as Oxidant.
Authors of publication	Abada, Elikplim; Zavalij, Peter Y.; Vedernikov, Andrei N.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	2
Pages of publication	643 - 646
a	15.534 ± 0.002 Å
b	9.1331 ± 0.0013 Å
c	18.096 ± 0.003 Å
α	90°
β	100.943 ± 0.002°
γ	90°
Cell volume	2520.7 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0246
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0472
Goodness-of-fit parameter for all reflections included in the refinement	1
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
193132 (current)	2017-03-04	cif/ Adding structures of 4125756 via cif-deposit CGI script.	4125756.cif