Crystallography Open Database

Information card for entry 1567479

Preview

Coordinates	1567479.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 F6 N2
Calculated formula	C7 H4 F6 N2
Title of publication	Hexafluoroisobutylation of enolates through a tandem elimination/allylic shift/hydrofluorination reaction
Authors of publication	Delamare, Aline; Naulet, Guillaume; Kauffmann, Brice; Guichard, Gilles; Compain, Guillaume
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	33
Pages of publication	9507 - 9514
a	13.7855 ± 0.0012 Å
b	5.6753 ± 0.0006 Å
c	11.6678 ± 0.001 Å
α	90°
β	103.923 ± 0.008°
γ	90°
Cell volume	886.03 ± 0.15 Å³
Cell temperature	145 K
Ambient diffraction temperature	145 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.2405
Weighted residual factors for all reflections included in the refinement	0.2569
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
277657 (current)	2022-09-06	cif/ Updating files of 1567476, 1567477, 1567478, 1567479 Original log message: Adding full bibliography for 1567476--1567479.cif.	1567479.cif
277247	2022-08-16	cif/ Adding structures of 1567476, 1567477, 1567478, 1567479 via cif-deposit CGI script.	1567479.cif