Crystallography Open Database

Information card for entry 1560764

Preview

Coordinates	1560764.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MA15
Formula	C17 H14 F3 N O4 Pd
Calculated formula	C17 H14 F3 N O4 Pd
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	20.9754 ± 0.0008 Å
b	13.1973 ± 0.0006 Å
c	15.3039 ± 0.0011 Å
α	90°
β	125.008 ± 0.001°
γ	90°
Cell volume	3469.9 ± 0.3 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	0.0978
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	1560764.cif
262366	2021-03-03	cif/ Adding structures of 1560759, 1560760, 1560761, 1560762, 1560763, 1560764 via cif-deposit CGI script.	1560764.cif