Crystallography Open Database

Information card for entry 1567476

Preview

Coordinates	1567476.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	gc43
Formula	C62 H49 F12.1 N6 Ni2 O6
Calculated formula	C62 H49 F12.099 N6 Ni2 O6
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	15.4863 ± 0.0002 Å
b	16.5824 ± 0.0003 Å
c	22.2267 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5707.82 ± 0.14 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
277657 (current)	2022-09-06	cif/ Updating files of 1567476, 1567477, 1567478, 1567479 Original log message: Adding full bibliography for 1567476--1567479.cif.	1567476.cif
277247	2022-08-16	cif/ Adding structures of 1567476, 1567477, 1567478, 1567479 via cif-deposit CGI script.	1567476.cif