Crystallography Open Database

Information card for entry 1560761

Preview

Coordinates	1560761.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MA3
Formula	C33 H26 F6 N2 O7 Pd2
Calculated formula	C33 H26 F6 N2 O7 Pd2
SMILES	C1(C(F)(F)F)=[O][Pd]23(c4c(cccc4)NC(c4ccccc4)=[O]2)OC(C(F)(F)F)=[O][Pd]23(c3c(cccc3)NC(c3ccccc3)=[O]2)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	19.2535 ± 0.0007 Å
b	8.0799 ± 0.0004 Å
c	21.9245 ± 0.001 Å
α	90°
β	93.765 ± 0.002°
γ	90°
Cell volume	3403.4 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0609
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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.	1560761.cif
262366	2021-03-03	cif/ Adding structures of 1560759, 1560760, 1560761, 1560762, 1560763, 1560764 via cif-deposit CGI script.	1560761.cif