Crystallography Open Database

Information card for entry 1560759

Preview

Coordinates	1560759.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AR89
Formula	C26 H24 F6 N2 O6 Pd2
Calculated formula	C26 H24 F6 N2 O6 Pd2
SMILES	C1(C(F)(F)F)=[O][Pd]2(c3cccc4CCC[N](=C(C)O2)c34)OC(C(F)(F)F)=[O][Pd]2(c3cccc4CCC[N](=C(C)O2)c34)O1
Title of publication	The ortho effect in directed C‒H activation
Authors of publication	Tóth, Balázs L.; Monory, Anna; Egyed, Orsolya; Domján, Attila; Bényei, Attila; Szathury, Bálint; Novák, Zoltán; Stirling, András
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	14
Pages of publication	5152 - 5163
a	17.9432 ± 0.0006 Å
b	15.8649 ± 0.0005 Å
c	21.6563 ± 0.0007 Å
α	90°
β	114.273 ± 0.001°
γ	90°
Cell volume	5619.8 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
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	0.0791
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
265927 (current)	2021-06-05	cif/ Updating files of 1560759, 1560760, 1560761, 1560762, 1560763, 1560764 Original log message: Adding full bibliography for 1560759--1560764.cif.	1560759.cif
262366	2021-03-03	cif/ Adding structures of 1560759, 1560760, 1560761, 1560762, 1560763, 1560764 via cif-deposit CGI script.	1560759.cif