Crystallography Open Database

Information card for entry 1567791

Preview

Coordinates	1567791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H9 F5 N2 O3
Calculated formula	C9 H9 F5 N2 O3
SMILES	FC(C(F)(F)F)(F)c1c(nc(nc1OC)OC)OC
Title of publication	Ligand-free nickel catalyzed perfluoroalkylation of arenes and heteroarenes.
Authors of publication	Deolka, Shubham; Govindarajan, Ramadoss; Vasylevskyi, Serhii; Roy, Michael C.; Khusnutdinova, Julia R.; Khaskin, Eugene
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	44
Pages of publication	12971 - 12979
a	7.9519 ± 0.0006 Å
b	8.3267 ± 0.0006 Å
c	9.1611 ± 0.0007 Å
α	82.449 ± 0.006°
β	72.42 ± 0.007°
γ	77.031 ± 0.006°
Cell volume	562.18 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280161 (current)	2023-01-06	cif/ Updating files of 1567790, 1567791, 1567792, 1567793 Original log message: Adding full bibliography for 1567790--1567793.cif.	1567791.cif
278613	2022-10-18	cif/ Adding structures of 1567790, 1567791, 1567792, 1567793 via cif-deposit CGI script.	1567791.cif