Crystallography Open Database

Information card for entry 1560762

Preview

Coordinates	1560762.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MA7
Formula	C34 H26 F6 N2 O8 Pd2
Calculated formula	C34 H26 F6 N2 O8 Pd2
SMILES	CN1c2cc(ccc2[Pd]23([O]=C1c1ccccc1)[O]=C(C(F)(F)F)O[Pd]13(c3c(cc(cc3)OC)N(C)C(c3ccccc3)=[O]1)[O]=C(C(F)(F)F)O2)OC
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	32.598 ± 0.004 Å
b	12.5843 ± 0.0011 Å
c	22.685 ± 0.003 Å
α	90°
β	128.447 ± 0.003°
γ	90°
Cell volume	7288.2 ± 1.5 Å³
Cell temperature	295 ± 0.1 K
Ambient diffraction temperature	295 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1101
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1853
Weighted residual factors for all reflections included in the refinement	0.224
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1560762.cif
262366	2021-03-03	cif/ Adding structures of 1560759, 1560760, 1560761, 1560762, 1560763, 1560764 via cif-deposit CGI script.	1560762.cif