Crystallography Open Database

Information card for entry 1567793

Preview

Coordinates	1567793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 F5 N O5
Calculated formula	C20 H18 F5 N O5
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	20.3374 ± 0.0007 Å
b	7.1756 ± 0.0003 Å
c	14.0098 ± 0.0007 Å
α	90°
β	92.999 ± 0.004°
γ	90°
Cell volume	2041.69 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1567793.cif
278613	2022-10-18	cif/ Adding structures of 1567790, 1567791, 1567792, 1567793 via cif-deposit CGI script.	1567793.cif