Crystallography Open Database

Information card for entry 1560760

Preview

Coordinates	1560760.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MA28
Formula	C35 H30 F6 N2 O7 Pd2
Calculated formula	C35 H30 F6 N2 O7 Pd2
SMILES	C1(Nc2c(cccc2[Pd]2([O]=1)[O]=C(O[Pd]1(c3c(NC(c4ccccc4)=[O]1)c(ccc3)C)[O]=C(C(F)(F)F)O2)C(F)(F)F)C)c1ccccc1.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	37.712 ± 0.006 Å
b	13.024 ± 0.002 Å
c	15.254 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7492 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.1065
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	1560760.cif
262366	2021-03-03	cif/ Adding structures of 1560759, 1560760, 1560761, 1560762, 1560763, 1560764 via cif-deposit CGI script.	1560760.cif