Crystallography Open Database

Information card for entry 1560763

Preview

Coordinates	1560763.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MA34
Formula	C37 H34 F6 N2 O7 Pd2
Calculated formula	C37 H34 F6 N2 O7 Pd2
SMILES	C1(C(F)(F)F)=[O][Pd]2([O]=C(Nc3c(C)cccc23)c2c(cccc2)C)OC(C(F)(F)F)=[O][Pd]2([O]=C(Nc3c(cccc23)C)c2c(cccc2)C)O1.C(=O)(C)C
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	37.337 ± 0.011 Å
b	13.419 ± 0.004 Å
c	15.197 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7614 ± 4 Å³
Cell temperature	299 ± 0.1 K
Ambient diffraction temperature	299 ± 0.1 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1352
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1560763.cif
262366	2021-03-03	cif/ Adding structures of 1560759, 1560760, 1560761, 1560762, 1560763, 1560764 via cif-deposit CGI script.	1560763.cif