Crystallography Open Database

Information card for entry 4125755

Preview

Coordinates	4125755.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Pd-complex
Chemical name	Pd-complex
Formula	C26 H20 F3 N3 O3 Pd
Calculated formula	C26 H20 F3 N3 O3 Pd
SMILES	[Pd]12(N(C(=O)C(F)(F)F)c3ccccc3c3c1cccc3)[n]1ccccc1C(O)(OC)c1[n]2cccc1
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	11.4454 ± 0.0006 Å
b	12.0069 ± 0.0006 Å
c	17.7137 ± 0.0009 Å
α	90°
β	97.0875 ± 0.0008°
γ	90°
Cell volume	2415.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0237
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0468
Weighted residual factors for all reflections included in the refinement	0.0478
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
193131 (current)	2017-03-04	cif/ Adding structures of 4125755 via cif-deposit CGI script.	4125755.cif